(1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one

C19H28O2 — CID 146514562

IUPAC(1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one
SMILESCC1=C[C@@]23CC[C@H](C)C(C)(C)[C@H](C=C(CO)C[C@@H]2C1)C3=O
InChIInChI=1S/C19H28O2/c1-12-7-15-8-14(11-20)9-16-17(21)19(15,10-12)6-5-13(2)18(16,3)4/h9-10,13,15-16,20H,5-8,11H2,1-4H3/t13-,15-,16+,19-/m0/s1
InChIKeyXNBHPSKNKOXVGM-AMVTXUCVSA-N
MW288.43 g/mol
LogP3.90
Rot. Bonds1

About (1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one

(1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one (PubChem CID 146514562) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one.

Molecular Properties

Compound Name(1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one
PubChem CID146514562
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one
SMILESCC1=C[C@@]23CC[C@H](C)C(C)(C)[C@H](C=C(CO)C[C@@H]2C1)C3=O
InChIInChI=1S/C19H28O2/c1-12-7-15-8-14(11-20)9-16-17(21)19(15,10-12)6-5-13(2)18(16,3)4/h9-10,13,15-16,20H,5-8,11H2,1-4H3/t13-,15-,16+,19-/m0/s1
InChIKeyXNBHPSKNKOXVGM-AMVTXUCVSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[(1R,6R)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl]methanol
CID 98049886
(5R,6S,9R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-one
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(1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
CID 10702257
[(1S,4R,5S,9S,10S,12R,14R)-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylcyclohexane-1-carboxylate
CID 129012640
[(11R,13R)-11-butanoyloxy-3,10,10,11,13-pentamethyl-14-oxo-7-tricyclo[7.4.1.01,5]tetradeca-2,7-dienyl]methyl 2,3-dimethylbut-2-enoate
CID 146514634
(1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
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6,8-dimethylbicyclo[4.3.1]dec-7-en-10-one
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(1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
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CID 20832557

Frequently Asked Questions

What is the IUPAC name of (1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one?
The IUPAC name of (1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one (CID 146514562) is (1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one.
What is the SMILES notation for (1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one?
The canonical SMILES for (1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one is CC1=C[C@@]23CC[C@H](C)C(C)(C)[C@H](C=C(CO)C[C@@H]2C1)C3=O.
What is the InChIKey of (1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one?
The InChIKey is XNBHPSKNKOXVGM-AMVTXUCVSA-N. The full InChI is InChI=1S/C19H28O2/c1-12-7-15-8-14(11-20)9-16-17(21)19(15,10-12)6-5-13(2)18(16,3)4/h9-10,13,15-16,20H,5-8,11H2,1-4H3/t13-,15-,16+,19-/m0/s1.
What are the key properties of (1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one?
(1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one has a molecular weight of 288.43 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,9S,11S)-7-(hydroxymethyl)-3,10,10,11-tetramethyltricyclo[7.4.1.01,5]tetradeca-2,7-dien-14-one is sourced from PubChem (CID 146514562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).