(1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

C19H22O2 — CID 162868096

IUPAC(1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
SMILESC=C1CCc2c(C)ccc3c2[C@@](O)(C1)C(=O)C(C(C)C)=C3
InChIInChI=1S/C19H22O2/c1-11(2)16-9-14-7-6-13(4)15-8-5-12(3)10-19(21,17(14)15)18(16)20/h6-7,9,11,21H,3,5,8,10H2,1-2,4H3/t19-/m0/s1
InChIKeyVOXTXNMZXYGFIL-IBGZPJMESA-N
MW282.38 g/mol
LogP3.70
Rot. Bonds1

About (1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one

(1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (PubChem CID 162868096) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.

Molecular Properties

Compound Name(1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
PubChem CID162868096
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
SMILESC=C1CCc2c(C)ccc3c2[C@@](O)(C1)C(=O)C(C(C)C)=C3
InChIInChI=1S/C19H22O2/c1-11(2)16-9-14-7-6-13(4)15-8-5-12(3)10-19(21,17(14)15)18(16)20/h6-7,9,11,21H,3,5,8,10H2,1-2,4H3/t19-/m0/s1
InChIKeyVOXTXNMZXYGFIL-IBGZPJMESA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?
The IUPAC name of (1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one (CID 162868096) is (1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one.
What is the SMILES notation for (1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?
The canonical SMILES for (1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is C=C1CCc2c(C)ccc3c2[C@@](O)(C1)C(=O)C(C(C)C)=C3.
What is the InChIKey of (1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?
The InChIKey is VOXTXNMZXYGFIL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22O2/c1-11(2)16-9-14-7-6-13(4)15-8-5-12(3)10-19(21,17(14)15)18(16)20/h6-7,9,11,21H,3,5,8,10H2,1-2,4H3/t19-/m0/s1.
What are the key properties of (1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one?
(1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one has a molecular weight of 282.38 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-hydroxy-8-methyl-12-methylidene-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one is sourced from PubChem (CID 162868096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).