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

C20H32O3 — CID 51039967

IUPAC(1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O)CC[C@@H]1O
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/h6,11,14-19,21-22H,4,7-10H2,1-3,5H3/t14-,15+,16-,17-,18-,19-,20-/m1/s1
InChIKeyJPGMIFOMFPOCLA-UVIHBWEYSA-N
MW320.47 g/mol
LogP3.46
Rot. Bonds1

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

(1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol (PubChem CID 51039967) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol
PubChem CID51039967
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O)CC[C@@H]1O
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/h6,11,14-19,21-22H,4,7-10H2,1-3,5H3/t14-,15+,16-,17-,18-,19-,20-/m1/s1
InChIKeyJPGMIFOMFPOCLA-UVIHBWEYSA-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 (1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol?
The IUPAC name of (1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol (CID 51039967) is (1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol.
What is the SMILES notation for (1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol?
The canonical SMILES for (1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol is C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=CC[C@@H]3C(C)C)[C@](C)(O)CC[C@@H]1O.
What is the InChIKey of (1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol?
The InChIKey is JPGMIFOMFPOCLA-UVIHBWEYSA-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/h6,11,14-19,21-22H,4,7-10H2,1-3,5H3/t14-,15+,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of (1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol?
(1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-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 (1R,2R,6R,7R,8R,9R,12S)-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-ene-9,12-diol is sourced from PubChem (CID 51039967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).