(11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione

C17H18O4 — CID 139424925

IUPAC(11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione
SMILESCC1C(O)C=CC2C(=O)c3cc(O)ccc3C(=O)C[C@]21C
InChIInChI=1S/C17H18O4/c1-9-14(19)6-5-13-16(21)12-7-10(18)3-4-11(12)15(20)8-17(9,13)2/h3-7,9,13-14,18-19H,8H2,1-2H3/t9?,13?,14?,17-/m0/s1
InChIKeyNDBIWLPCAZGFGU-ATHUYQOISA-N
MW286.33 g/mol
LogP2.35
Rot. Bonds

About (11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione

(11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione (PubChem CID 139424925) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione.

Molecular Properties

Compound Name(11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione
PubChem CID139424925
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione
SMILESCC1C(O)C=CC2C(=O)c3cc(O)ccc3C(=O)C[C@]21C
InChIInChI=1S/C17H18O4/c1-9-14(19)6-5-13-16(21)12-7-10(18)3-4-11(12)15(20)8-17(9,13)2/h3-7,9,13-14,18-19H,8H2,1-2H3/t9?,13?,14?,17-/m0/s1
InChIKeyNDBIWLPCAZGFGU-ATHUYQOISA-N
XLogP2.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxyindene-1,3-dione
CID 139638002
5,13-dihydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-8,10-dione
CID 167616172
(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 159579931
2-hydroxyanthracene-9,10-dione
CID 11796
6,15-dihydroxy-2,11-dimethylpentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12(17),13,15-hexaene-9,18-dione
CID 148909136
6-hydroxy-2,3-dimethylnaphthalene-1,4-dione
CID 86718674
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
(2S)-6-hydroxy-2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione
CID 52914008
7-hydroxy-3'-methylspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 47001263
6,10-dihydroxy-10H-phenanthren-9-one
CID 156704624
6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one
CID 155550976

Frequently Asked Questions

What is the IUPAC name of (11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione?
The IUPAC name of (11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione (CID 139424925) is (11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione.
What is the SMILES notation for (11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione?
The canonical SMILES for (11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione is CC1C(O)C=CC2C(=O)c3cc(O)ccc3C(=O)C[C@]21C.
What is the InChIKey of (11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione?
The InChIKey is NDBIWLPCAZGFGU-ATHUYQOISA-N. The full InChI is InChI=1S/C17H18O4/c1-9-14(19)6-5-13-16(21)12-7-10(18)3-4-11(12)15(20)8-17(9,13)2/h3-7,9,13-14,18-19H,8H2,1-2H3/t9?,13?,14?,17-/m0/s1.
What are the key properties of (11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione?
(11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione has a molecular weight of 286.33 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5,13-dihydroxy-11,12-dimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6,14-tetraene-2,9-dione is sourced from PubChem (CID 139424925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).