(1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one

C19H28O2 — CID 135023734

IUPAC(1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one
SMILESCC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CCC(=O)[C@@H]2O1
InChIInChI=1S/C19H28O2/c1-11(2)14-9-8-13(4)17-16-10-12(3)6-5-7-15(20)19(21-16)18(14)17/h6,8,11,14,16-19H,5,7,9-10H2,1-4H3/b12-6-/t14-,16-,17-,18-,19+/m1/s1
InChIKeyKJEJPXNFMIDPQH-ZLRHMWQFSA-N
MW288.43 g/mol
LogP4.31
Rot. Bonds1

About (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one

(1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one (PubChem CID 135023734) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one
PubChem CID135023734
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one
SMILESCC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CCC(=O)[C@@H]2O1
InChIInChI=1S/C19H28O2/c1-11(2)14-9-8-13(4)17-16-10-12(3)6-5-7-15(20)19(21-16)18(14)17/h6,8,11,14,16-19H,5,7,9-10H2,1-4H3/b12-6-/t14-,16-,17-,18-,19+/m1/s1
InChIKeyKJEJPXNFMIDPQH-ZLRHMWQFSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one?
The IUPAC name of (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one (CID 135023734) is (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one.
What is the SMILES notation for (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one?
The canonical SMILES for (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one is CC1=CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CCC(=O)[C@@H]2O1.
What is the InChIKey of (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one?
The InChIKey is KJEJPXNFMIDPQH-ZLRHMWQFSA-N. The full InChI is InChI=1S/C19H28O2/c1-11(2)14-9-8-13(4)17-16-10-12(3)6-5-7-15(20)19(21-16)18(14)17/h6,8,11,14,16-19H,5,7,9-10H2,1-4H3/b12-6-/t14-,16-,17-,18-,19+/m1/s1.
What are the key properties of (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one?
(1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one has a molecular weight of 288.43 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R,12E)-3,13-dimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-9-one is sourced from PubChem (CID 135023734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).