(1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

C21H32O3 — CID 170982212

IUPAC(1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESCOCC1CCC2/C1=C\C1(C)CC(=O)C(C(C)C)=C1CC(O)C2C
InChIInChI=1S/C21H32O3/c1-12(2)20-17-8-18(22)13(3)15-7-6-14(11-24-5)16(15)9-21(17,4)10-19(20)23/h9,12-15,18,22H,6-8,10-11H2,1-5H3/b16-9-
InChIKeyFSDZXYQVQPDSSN-SXGWCWSVSA-N
MW332.48 g/mol
LogP3.92
Rot. Bonds3

About (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

(1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (PubChem CID 170982212) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.

Molecular Properties

Compound Name(1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
PubChem CID170982212
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESCOCC1CCC2/C1=C\C1(C)CC(=O)C(C(C)C)=C1CC(O)C2C
InChIInChI=1S/C21H32O3/c1-12(2)20-17-8-18(22)13(3)15-7-6-14(11-24-5)16(15)9-21(17,4)10-19(20)23/h9,12-15,18,22H,6-8,10-11H2,1-5H3/b16-9-
InChIKeyFSDZXYQVQPDSSN-SXGWCWSVSA-N
XLogP3.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one with MolForge

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Related Compounds

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CID 25200393
(6a)-21,21-O-dihydroophiobolin G
CID 46705455
(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one
CID 73810597
Haloxysterol C
CID 44407175
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
Oxysolavetivone
CID 74427721
(3aS,5aR,6R,9aS,10aR)-6-hydroxy-5a,9,10a-trimethyl-3-propan-2-ylidene-1,3a,4,5,6,7,9a,10-octahydrobenzo[f]azulen-2-one
CID 46887663
(1R,3S,7R,8E,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradeca-4,8-dien-6-one
CID 53359838
Rhodocorane K
CID 156017766
(1S,2S,3aS,9E,12Z)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one
CID 16091540
7-Hydroxy-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 15601421
3-Hydroxysolavetivone
CID 15601422

Frequently Asked Questions

What is the IUPAC name of (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The IUPAC name of (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (CID 170982212) is (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.
What is the SMILES notation for (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The canonical SMILES for (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is COCC1CCC2/C1=C\C1(C)CC(=O)C(C(C)C)=C1CC(O)C2C.
What is the InChIKey of (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The InChIKey is FSDZXYQVQPDSSN-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H32O3/c1-12(2)20-17-8-18(22)13(3)15-7-6-14(11-24-5)16(15)9-21(17,4)10-19(20)23/h9,12-15,18,22H,6-8,10-11H2,1-5H3/b16-9-.
What are the key properties of (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
(1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one has a molecular weight of 332.48 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is sourced from PubChem (CID 170982212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).