Xochitloldione
Basic information
- CAS
140670-90-2- Standard SMILES
Cc1cc2c(cc1O)C=C1C(=O)C=CC(C)(C)[C@@H]1CC2=O- InChIKey
GRWDPEAJPRQDMG-CQSZACIVSA-N- Molecular formula
- C18H18O3
- Average molar mass
- 282.3 g/mol
- Monoisotopic mass
- 282.12559443
Overview
structure given in first source; isolated from the plant roots of Cnidosculus urens
Names & identifiers
- Preferred name
- Xochitloldione
- IUPAC
- (8S)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,5,12,14-pentaene-4,10-dione
- English name
- xochitloldione
- Molecular formula
- C18H18O3
- Molecular weight
- 282.33372
Names & synonyms
Xochitloldione140670-90-2DTXSID501614581H-Dibenzo(a,d)cycloheptene-4,10-dione, 11,11a-dihydro-7-hydroxy-1,1,8-trimethyl-, (S)-RefChem:195379DTXCID2083949(8S)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,5,12,14-pentaene-4,10-dione(11aS)-7-Hydroxy-1,1,8-trimethyl-11,11a-dihydro-1H-dibenzo[a,d][7]annulene-4,10-dione
Database identifiers
- CAS
140670-90-2- PubChem CID
- 132298
- DTXSID
DTXSID50161458
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 541
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Related reactions
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Compound notes
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