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

C21H36O4 — CID 46888486

IUPAC(1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC)CC[C@@](C)(O)[C@@H]2O1
InChIInChI=1S/C21H36O4/c1-12(2)14-8-7-13(3)17-15-11-21(5,23)16(24-6)9-10-20(4,22)19(25-15)18(14)17/h12,14-19,22-23H,3,7-11H2,1-2,4-6H3/t14-,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyOEUGMHUKLQIMAL-FQOJGSFKSA-N
MW352.52 g/mol
LogP3.31
Rot. Bonds2

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

(1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol (PubChem CID 46888486) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol
PubChem CID46888486
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC)CC[C@@](C)(O)[C@@H]2O1
InChIInChI=1S/C21H36O4/c1-12(2)14-8-7-13(3)17-15-11-21(5,23)16(24-6)9-10-20(4,22)19(25-15)18(14)17/h12,14-19,22-23H,3,7-11H2,1-2,4-6H3/t14-,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyOEUGMHUKLQIMAL-FQOJGSFKSA-N
XLogP3.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-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 (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol?
The IUPAC name of (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol (CID 46888486) is (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol.
What is the SMILES notation for (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol?
The canonical SMILES for (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC)CC[C@@](C)(O)[C@@H]2O1.
What is the InChIKey of (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol?
The InChIKey is OEUGMHUKLQIMAL-FQOJGSFKSA-N. The full InChI is InChI=1S/C21H36O4/c1-12(2)14-8-7-13(3)17-15-11-21(5,23)16(24-6)9-10-20(4,22)19(25-15)18(14)17/h12,14-19,22-23H,3,7-11H2,1-2,4-6H3/t14-,15-,16+,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol?
(1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol has a molecular weight of 352.52 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol is sourced from PubChem (CID 46888486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).