(3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

C21H32O4 — CID 162870767

IUPAC(3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@@H]1C(=C(C(C)C)C(=O)[C@H]1C)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/t12-,13+,14+,15+,18+,21+/m1/s1
InChIKeyJYZGDIADQSQUAG-FXZBRTHCSA-N
MW348.48 g/mol
LogP2.89
Rot. Bonds3

About (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

(3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (PubChem CID 162870767) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.

Molecular Properties

Compound Name(3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
PubChem CID162870767
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESCOC[C@@]1(O)CC[C@@H]2C1=C[C@@H]1C(=C(C(C)C)C(=O)[C@H]1C)C[C@H](O)[C@@H]2C
InChIInChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/t12-,13+,14+,15+,18+,21+/m1/s1
InChIKeyJYZGDIADQSQUAG-FXZBRTHCSA-N
XLogP2.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one with MolForge

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Related Compounds

(1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
CID 132966787
(3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
CID 163124503
2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate
CID 100933382
(11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-ol
CID 170982207
(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one
CID 11105821
1-[(2R)-1-(methoxymethyl)-2,5-dimethylcyclopentyl]-2-methylpropan-1-one
CID 118577431
6-methoxy-1-(methoxymethyl)-2,3-dihydroinden-1-ol
CID 79568236
1-(methoxymethyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-one
CID 73040180
(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
CID 73212332
1-[1-(methoxymethyl)-2-methylcyclopentyl]-3-methylbutan-1-one
CID 67427162
4-hydroxy-3-methyl-2-propan-2-ylcyclopentan-1-one
CID 75089010
(1R,4R,5R,9Z,11S,14S,15R,16R)-5-hydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 163096976

Frequently Asked Questions

What is the IUPAC name of (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The IUPAC name of (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (CID 162870767) is (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.
What is the SMILES notation for (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The canonical SMILES for (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is COC[C@@]1(O)CC[C@@H]2C1=C[C@@H]1C(=C(C(C)C)C(=O)[C@H]1C)C[C@H](O)[C@@H]2C.
What is the InChIKey of (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The InChIKey is JYZGDIADQSQUAG-FXZBRTHCSA-N. The full InChI is InChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/t12-,13+,14+,15+,18+,21+/m1/s1.
What are the key properties of (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
(3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one has a molecular weight of 348.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is sourced from PubChem (CID 162870767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).