(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-methoxy-2-methyl-5-propan-2-yloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
Basic information
- CAS
477853-63-7- Standard SMILES
C=C(CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@](OC)(C(C)C)O3)CC[C@]2(C)O1- InChIKey
QRLJBIOJVMMPOR-RBLKOHFDSA-N- Molecular formula
- C31H54O7
- Average molar mass
- 538.8 g/mol
- Monoisotopic mass
- 538.38695406
Overview
2-[(2R,5R)-5-Methyl-5-[(1S)-1-hydroxy-4-[(2R,4aalpha)-6beta-[(2S)-2-methyl-5beta-methoxy-5-isopropyltetrahydrofuran-2alpha-yl]-8abeta-methyloctahydropyrano[3,2-b]pyran-2beta-yl]-4-pentenyl]tetrahydrofuran-2-yl]-2-propanol has been reported in Laurencia viridis with data available.
Names & identifiers
- Preferred name
- (1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-methoxy-2-methyl-5-propan-2-yloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
- IUPAC
- (1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-methoxy-2-methyl-5-propan-2-yloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol
Names & synonyms
CHEMBL279258DTXSID201098268477853-63-7(2R,5R,I+/-5S)-Tetrahydro-I+/-2,I+/-2,5-trimethyl-I+/-5-[3-[(2R,4aR,6R,8aS)-octahydro-8a-methyl-6-[(2S,5R)-tetrahydro-5-methoxy-2-methyl-5-(1-methylethyl)-2-furanyl]pyrano[3,2-b]pyran-2-yl]-3-buten-1-yl]-2,5-furandimethanol
Database identifiers
- CAS
477853-63-7- PubChem CID
- 44458201
- DTXSID
DTXSID201098268- ChEMBL
CHEMBL279258- Nikkaji
- J1.809.865B
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 859
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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