(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one

C19H28O3 — CID 170982215

IUPAC(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one
SMILESCC(C)C1=C2[C@@H](O)[C@H](O)[C@H](C)[C@@H]3CCC(=O)/C3=C/[C@@]2(C)CC1
InChIInChI=1S/C19H28O3/c1-10(2)12-7-8-19(4)9-14-13(5-6-15(14)20)11(3)17(21)18(22)16(12)19/h9-11,13,17-18,21-22H,5-8H2,1-4H3/b14-9+/t11-,13+,17-,18-,19-/m1/s1
InChIKeyWSBPUMJHDRYBRT-FIGUMKKCSA-N
MW304.43 g/mol
LogP3.02
Rot. Bonds1

About (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one

(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one (PubChem CID 170982215) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one.

Molecular Properties

Compound Name(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one
PubChem CID170982215
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one
SMILESCC(C)C1=C2[C@@H](O)[C@H](O)[C@H](C)[C@@H]3CCC(=O)/C3=C/[C@@]2(C)CC1
InChIInChI=1S/C19H28O3/c1-10(2)12-7-8-19(4)9-14-13(5-6-15(14)20)11(3)17(21)18(22)16(12)19/h9-11,13,17-18,21-22H,5-8H2,1-4H3/b14-9+/t11-,13+,17-,18-,19-/m1/s1
InChIKeyWSBPUMJHDRYBRT-FIGUMKKCSA-N
XLogP3.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one with MolForge

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Related Compounds

[(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone
CID 10938501
2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one
CID 163003613
(2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71306453
(1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one
CID 10104090
(1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol
CID 166445979
(4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101410224
(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
CID 170982207
4-hydroxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 141084647
(9aS)-3-hydroxy-3a,6-dimethyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 129095073
(3R,3aR)-3-hydroxy-3a,6-dimethyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 13084352
(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
CID 101056644
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434

Frequently Asked Questions

What is the IUPAC name of (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one?
The IUPAC name of (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one (CID 170982215) is (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one.
What is the SMILES notation for (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one?
The canonical SMILES for (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one is CC(C)C1=C2[C@@H](O)[C@H](O)[C@H](C)[C@@H]3CCC(=O)/C3=C/[C@@]2(C)CC1.
What is the InChIKey of (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one?
The InChIKey is WSBPUMJHDRYBRT-FIGUMKKCSA-N. The full InChI is InChI=1S/C19H28O3/c1-10(2)12-7-8-19(4)9-14-13(5-6-15(14)20)11(3)17(21)18(22)16(12)19/h9-11,13,17-18,21-22H,5-8H2,1-4H3/b14-9+/t11-,13+,17-,18-,19-/m1/s1.
What are the key properties of (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one?
(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one has a molecular weight of 304.43 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one is sourced from PubChem (CID 170982215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).