(+)-Conduritol B
Basic information
- CAS
138258-55-6- Standard SMILES
O[C@H]1[C@H](O)[C@@H](O)C=C[C@@H]1O- InChIKey
LRUBQXAKGXQBHA-UNTFVMJOSA-N- Molecular formula
- C6H10O4
- Average molar mass
- 146.14 g/mol
- Monoisotopic mass
- 146.0579088
Overview
(+)-conduritol B is a conduritol which has 1S,2R,3R,4S configuration. It is an enantiomer of a (-)-conduritol B.
Names & identifiers
- Preferred name
- (+)-Conduritol B
- IUPAC
- (1S,2R,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol
- English name
- CONDURITOL B
- Molecular formula
- C6H10O4
- Molecular weight
- 146.14
Names & synonyms
(+)-Conduritol BConduritol B(1S,2R,3R,4S)-cyclohex-5-ene-1,2,3,4-tetrol(1S,2R,3R,4S)-Cyclohex-5-ene-1,2,3,4-tetraolConduritol B, (+)-138258-55-6(+)-D-conduritol B25348-64-53TST938BCO7LQ464JZ2G5-Cyclohexene-1,2,3,4-tetrol, (1S,2R,3R,4S)-(1S,2R,3R,4S)-1,2,3,4,tetrahydroxy-5-cyclohexene
Show more names
(+/-) CONDURITOL B(1S)-5-Cyclohexene-1α,2β,3α,4β-tetrol[1S,(+)]-5-Cyclohexene-1α,2β,3α,4β-tetrol(1R,2S,3S,4R)-Cyclohex-5-ene-1,2,3,4-tetrol(1R,2S,3S,4R)-Cyclohex-5-ene-1,2,3,4-tetraol(1R,2S,3S,4R)-rel-5-Cyclohexene-1,2,3,4-tetrol5-Cyclohexene-1,2,3,4-tetrol,(1R,2S,3S,4R)-rel-
5-Cyclohexene-1,2,3,4-tetrolUNII-3TST938BCOUNII-7LQ464JZ2GCHEMBL73813CHEBI:67224DTXSID60948191CONDURITOL B, (+/-)-5-Cyclohexene-1,2,3,4-tetrol, (1S-(1alpha,2beta,3alpha,4beta))-
Database identifiers
- CAS
138258-55-6、25348-64-5- PubChem CID
- 65317
- DTXSID
DTXSID60948191- ChEMBL
CHEMBL73813- ChEBI
CHEBI:67224- UNII
- 3TST938BCO、7LQ464JZ2G
- Nikkaji
- J82.139J
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Physicochemical properties
- Melting point
- 201 · 201-203
- Boiling point
- 281.926 · 281.926±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.666 · 1.666±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO, Water
- form
- Solid
- pka
- 13.325 · 13.325±0.70(predicted)
- color
- White
- optical activity
- 2.5 ° · 2.5° (c=0.31 g/100ml, MEOH)
- CAS DataBase Reference
- 25348 · 25348-64-5
- FDA UNII
- 3 TST938BCO · 3TST938BCO
- HS Code
- 2902110000 · 2902110000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2902110000
Chemistry & industry
Additional notes
DefinitionChEBI: (-)-conduritol B is a conduritol which has 1R,2S,3S,4R configuration. It is an enantiomer of a (+)-conduritol B.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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