(1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde

C20H28O3 — CID 56951448

IUPAC(1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@H]3C/C=C(/C=O)CC(O)CC3=CC(=O)[C@@H]12
InChIInChI=1S/C20H28O3/c1-19(2)7-4-8-20(3)16-6-5-13(12-21)9-15(22)10-14(16)11-17(23)18(19)20/h5,11-12,15-16,18,22H,4,6-10H2,1-3H3/b13-5+/t15?,16-,18-,20+/m0/s1
InChIKeyCAOCENHJSBFRBZ-DIPHGJCNSA-N
MW316.44 g/mol
LogP3.61
Rot. Bonds1

About (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde

(1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde (PubChem CID 56951448) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde
PubChem CID56951448
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde
SMILESCC1(C)CCC[C@]2(C)[C@H]3C/C=C(/C=O)CC(O)CC3=CC(=O)[C@@H]12
InChIInChI=1S/C20H28O3/c1-19(2)7-4-8-20(3)16-6-5-13(12-21)9-15(22)10-14(16)11-17(23)18(19)20/h5,11-12,15-16,18,22H,4,6-10H2,1-3H3/b13-5+/t15?,16-,18-,20+/m0/s1
InChIKeyCAOCENHJSBFRBZ-DIPHGJCNSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde?
The IUPAC name of (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde (CID 56951448) is (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde.
What is the SMILES notation for (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde?
The canonical SMILES for (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde is CC1(C)CCC[C@]2(C)[C@H]3C/C=C(/C=O)CC(O)CC3=CC(=O)[C@@H]12.
What is the InChIKey of (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde?
The InChIKey is CAOCENHJSBFRBZ-DIPHGJCNSA-N. The full InChI is InChI=1S/C20H28O3/c1-19(2)7-4-8-20(3)16-6-5-13(12-21)9-15(22)10-14(16)11-17(23)18(19)20/h5,11-12,15-16,18,22H,4,6-10H2,1-3H3/b13-5+/t15?,16-,18-,20+/m0/s1.
What are the key properties of (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde?
(1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,14E)-12-hydroxy-2,6,6-trimethyl-8-oxotricyclo[8.6.0.02,7]hexadeca-9,14-diene-14-carbaldehyde is sourced from PubChem (CID 56951448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).