(1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol

C20H32O3 — CID 44567169

IUPAC(1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1CC(=C)[C@@H](O)CC[C@](C)(O)[C@H]2O1
InChIInChI=1S/C20H32O3/c1-11(2)14-7-6-12(3)17-16-10-13(4)15(21)8-9-20(5,22)19(23-16)18(14)17/h11,14-19,21-22H,3-4,6-10H2,1-2,5H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyKIZAKRQUJAYYGA-SCDLFQHWSA-N
MW320.47 g/mol
LogP3.46
Rot. Bonds1

About (1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol

(1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol (PubChem CID 44567169) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol.

Molecular Properties

Compound Name(1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol
PubChem CID44567169
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1CC(=C)[C@@H](O)CC[C@](C)(O)[C@H]2O1
InChIInChI=1S/C20H32O3/c1-11(2)14-7-6-12(3)17-16-10-13(4)15(21)8-9-20(5,22)19(23-16)18(14)17/h11,14-19,21-22H,3-4,6-10H2,1-2,5H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1
InChIKeyKIZAKRQUJAYYGA-SCDLFQHWSA-N
XLogP3.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol 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,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol?
The IUPAC name of (1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol (CID 44567169) is (1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol.
What is the SMILES notation for (1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol?
The canonical SMILES for (1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1CC(=C)[C@@H](O)CC[C@](C)(O)[C@H]2O1.
What is the InChIKey of (1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol?
The InChIKey is KIZAKRQUJAYYGA-SCDLFQHWSA-N. The full InChI is InChI=1S/C20H32O3/c1-11(2)14-7-6-12(3)17-16-10-13(4)15(21)8-9-20(5,22)19(23-16)18(14)17/h11,14-19,21-22H,3-4,6-10H2,1-2,5H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1.
What are the key properties of (1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol?
(1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol has a molecular weight of 320.47 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8S,9S,12S)-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,12-diol is sourced from PubChem (CID 44567169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).