6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one

C11H16O3 — CID 141050011

IUPAC6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
SMILESCOC1=C(OC)C2CCCC2CC1=O
InChIInChI=1S/C11H16O3/c1-13-10-8-5-3-4-7(8)6-9(12)11(10)14-2/h7-8H,3-6H2,1-2H3
InChIKeyVHJTYBCWEOJDPB-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds2

About 6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one

6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one (PubChem CID 141050011) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one.

Molecular Properties

Compound Name6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
PubChem CID141050011
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
SMILESCOC1=C(OC)C2CCCC2CC1=O
InChIInChI=1S/C11H16O3/c1-13-10-8-5-3-4-7(8)6-9(12)11(10)14-2/h7-8H,3-6H2,1-2H3
InChIKeyVHJTYBCWEOJDPB-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
The IUPAC name of 6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one (CID 141050011) is 6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one.
What is the SMILES notation for 6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
The canonical SMILES for 6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one is COC1=C(OC)C2CCCC2CC1=O.
What is the InChIKey of 6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
The InChIKey is VHJTYBCWEOJDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-13-10-8-5-3-4-7(8)6-9(12)11(10)14-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one is sourced from PubChem (CID 141050011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).