(7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione

C11H14O3 — CID 125113732

IUPAC(7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
SMILESCOC1=C2CCC(=O)[C@@]2(C)CCC1=O
InChIInChI=1S/C11H14O3/c1-11-6-5-8(12)10(14-2)7(11)3-4-9(11)13/h3-6H2,1-2H3/t11-/m0/s1
InChIKeyDOKPHDCVXMEKNX-NSHDSACASA-N
MW194.23 g/mol
LogP1.62
Rot. Bonds1

About (7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione

(7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione (PubChem CID 125113732) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione.

Molecular Properties

Compound Name(7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
PubChem CID125113732
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione
SMILESCOC1=C2CCC(=O)[C@@]2(C)CCC1=O
InChIInChI=1S/C11H14O3/c1-11-6-5-8(12)10(14-2)7(11)3-4-9(11)13/h3-6H2,1-2H3/t11-/m0/s1
InChIKeyDOKPHDCVXMEKNX-NSHDSACASA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione?
The IUPAC name of (7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione (CID 125113732) is (7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione.
What is the SMILES notation for (7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione?
The canonical SMILES for (7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione is COC1=C2CCC(=O)[C@@]2(C)CCC1=O.
What is the InChIKey of (7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione?
The InChIKey is DOKPHDCVXMEKNX-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O3/c1-11-6-5-8(12)10(14-2)7(11)3-4-9(11)13/h3-6H2,1-2H3/t11-/m0/s1.
What are the key properties of (7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione?
(7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione has a molecular weight of 194.23 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-4-methoxy-7a-methyl-2,3,6,7-tetrahydroindene-1,5-dione is sourced from PubChem (CID 125113732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).