(1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one

C20H30O3 — CID 164615659

IUPAC(1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\CO)CC[C@H]3O[C@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O3/c1-13(2)18-15-8-10-20(4)17(23-20)6-5-14(12-21)7-9-19(15,3)11-16(18)22/h7,15,17,21H,5-6,8-12H2,1-4H3/b14-7-/t15-,17-,19-,20-/m1/s1
InChIKeyXHCQIKYHHAOUHL-NVTAXPAGSA-N
MW318.46 g/mol
LogP3.96
Rot. Bonds1

About (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one

(1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one (PubChem CID 164615659) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one.

Molecular Properties

Compound Name(1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
PubChem CID164615659
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
SMILESCC(C)=C1C(=O)C[C@@]2(C)C/C=C(\CO)CC[C@H]3O[C@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O3/c1-13(2)18-15-8-10-20(4)17(23-20)6-5-14(12-21)7-9-19(15,3)11-16(18)22/h7,15,17,21H,5-6,8-12H2,1-4H3/b14-7-/t15-,17-,19-,20-/m1/s1
InChIKeyXHCQIKYHHAOUHL-NVTAXPAGSA-N
XLogP3.96
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
The IUPAC name of (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one (CID 164615659) is (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one.
What is the SMILES notation for (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
The canonical SMILES for (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one is CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\CO)CC[C@H]3O[C@]3(C)CC[C@H]12.
What is the InChIKey of (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
The InChIKey is XHCQIKYHHAOUHL-NVTAXPAGSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)18-15-8-10-20(4)17(23-20)6-5-14(12-21)7-9-19(15,3)11-16(18)22/h7,15,17,21H,5-6,8-12H2,1-4H3/b14-7-/t15-,17-,19-,20-/m1/s1.
What are the key properties of (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one?
(1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one has a molecular weight of 318.46 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one is sourced from PubChem (CID 164615659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).