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

C22H38O4 — CID 102488225

IUPAC(1R,2R,6R,7R,8R,9S,12S,13S)-12-ethoxy-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](OCC)CC[C@](C)(O)[C@@H]2O1
InChIInChI=1S/C22H38O4/c1-7-25-17-10-11-21(5,23)20-19-15(13(2)3)9-8-14(4)18(19)16(26-20)12-22(17,6)24/h13,15-20,23-24H,4,7-12H2,1-3,5-6H3/t15-,16-,17+,18-,19-,20-,21+,22+/m1/s1
InChIKeyUSQVENVWDCVTMS-RFWNCFTCSA-N
MW366.54 g/mol
LogP3.70
Rot. Bonds3

About (1R,2R,6R,7R,8R,9S,12S,13S)-12-ethoxy-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,9S,12S,13S)-12-ethoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol (PubChem CID 102488225) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R,9S,12S,13S)-12-ethoxy-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,9S,12S,13S)-12-ethoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol
PubChem CID102488225
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(1R,2R,6R,7R,8R,9S,12S,13S)-12-ethoxy-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](OCC)CC[C@](C)(O)[C@@H]2O1
InChIInChI=1S/C22H38O4/c1-7-25-17-10-11-21(5,23)20-19-15(13(2)3)9-8-14(4)18(19)16(26-20)12-22(17,6)24/h13,15-20,23-24H,4,7-12H2,1-3,5-6H3/t15-,16-,17+,18-,19-,20-,21+,22+/m1/s1
InChIKeyUSQVENVWDCVTMS-RFWNCFTCSA-N
XLogP3.70
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 53.70
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,9S,12S,13S)-12-ethoxy-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,9S,12S,13S)-12-ethoxy-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,9S,12S,13S)-12-ethoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol (CID 102488225) is (1R,2R,6R,7R,8R,9S,12S,13S)-12-ethoxy-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,9S,12S,13S)-12-ethoxy-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,9S,12S,13S)-12-ethoxy-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](OCC)CC[C@](C)(O)[C@@H]2O1.
What is the InChIKey of (1R,2R,6R,7R,8R,9S,12S,13S)-12-ethoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol?
The InChIKey is USQVENVWDCVTMS-RFWNCFTCSA-N. The full InChI is InChI=1S/C22H38O4/c1-7-25-17-10-11-21(5,23)20-19-15(13(2)3)9-8-14(4)18(19)16(26-20)12-22(17,6)24/h13,15-20,23-24H,4,7-12H2,1-3,5-6H3/t15-,16-,17+,18-,19-,20-,21+,22+/m1/s1.
What are the key properties of (1R,2R,6R,7R,8R,9S,12S,13S)-12-ethoxy-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,9S,12S,13S)-12-ethoxy-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 366.54 g/mol, XLogP of 3.70, 3 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,9S,12S,13S)-12-ethoxy-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 102488225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).