(1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde

C20H28O3 — CID 10471036

IUPAC(1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
SMILESCC(C)C1=C2C/C=C(/C=O)[C@@H]3C(=O)[C@@H](O)[C@@H](C)[C@H]3C[C@]2(C)CC1
InChIInChI=1S/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h5,10-12,15,17-18,22H,6-9H2,1-4H3/b13-5-/t12-,15+,17-,18-,20-/m0/s1
InChIKeyIUXNFOSJQWRNNO-ZFOLLOEKSA-N
MW316.44 g/mol
LogP3.47
Rot. Bonds2

About (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde

(1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde (PubChem CID 10471036) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde.

Molecular Properties

Compound Name(1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
PubChem CID10471036
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
SMILESCC(C)C1=C2C/C=C(/C=O)[C@@H]3C(=O)[C@@H](O)[C@@H](C)[C@H]3C[C@]2(C)CC1
InChIInChI=1S/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h5,10-12,15,17-18,22H,6-9H2,1-4H3/b13-5-/t12-,15+,17-,18-,20-/m0/s1
InChIKeyIUXNFOSJQWRNNO-ZFOLLOEKSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
The IUPAC name of (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde (CID 10471036) is (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde.
What is the SMILES notation for (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
The canonical SMILES for (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde is CC(C)C1=C2C/C=C(/C=O)[C@@H]3C(=O)[C@@H](O)[C@@H](C)[C@H]3C[C@]2(C)CC1.
What is the InChIKey of (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
The InChIKey is IUXNFOSJQWRNNO-ZFOLLOEKSA-N. The full InChI is InChI=1S/C20H28O3/c1-11(2)14-7-8-20(4)9-15-12(3)18(22)19(23)17(15)13(10-21)5-6-16(14)20/h5,10-12,15,17-18,22H,6-9H2,1-4H3/b13-5-/t12-,15+,17-,18-,20-/m0/s1.
What are the key properties of (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
(1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5S,7R,8E)-5-hydroxy-1,4-dimethyl-6-oxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde is sourced from PubChem (CID 10471036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).