(1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one

C14H18O3 — CID 15532767

IUPAC(1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
SMILESCO[C@@]12OC[C@H]3C=C[C@@H](C)[C@@H](C(=O)C=C1C)[C@H]32
InChIInChI=1S/C14H18O3/c1-8-4-5-10-7-17-14(16-3)9(2)6-11(15)12(8)13(10)14/h4-6,8,10,12-13H,7H2,1-3H3/t8-,10-,12+,13+,14-/m1/s1
InChIKeyWKQZOTKSFOTVFP-YWIKUWRNSA-N
MW234.29 g/mol
LogP1.94
Rot. Bonds1

About (1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one

(1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one (PubChem CID 15532767) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one.

Molecular Properties

Compound Name(1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
PubChem CID15532767
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one
SMILESCO[C@@]12OC[C@H]3C=C[C@@H](C)[C@@H](C(=O)C=C1C)[C@H]32
InChIInChI=1S/C14H18O3/c1-8-4-5-10-7-17-14(16-3)9(2)6-11(15)12(8)13(10)14/h4-6,8,10,12-13H,7H2,1-3H3/t8-,10-,12+,13+,14-/m1/s1
InChIKeyWKQZOTKSFOTVFP-YWIKUWRNSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
The IUPAC name of (1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one (CID 15532767) is (1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one.
What is the SMILES notation for (1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
The canonical SMILES for (1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one is CO[C@@]12OC[C@H]3C=C[C@@H](C)[C@@H](C(=O)C=C1C)[C@H]32.
What is the InChIKey of (1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
The InChIKey is WKQZOTKSFOTVFP-YWIKUWRNSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-4-5-10-7-17-14(16-3)9(2)6-11(15)12(8)13(10)14/h4-6,8,10,12-13H,7H2,1-3H3/t8-,10-,12+,13+,14-/m1/s1.
What are the key properties of (1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one?
(1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one has a molecular weight of 234.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8R,12S)-1-methoxy-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,10-dien-9-one is sourced from PubChem (CID 15532767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).