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

C11H16O3 — CID 91513877

IUPAC1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
SMILESCOC1CC2CC(=O)C=CC2C1OC
InChIInChI=1S/C11H16O3/c1-13-10-6-7-5-8(12)3-4-9(7)11(10)14-2/h3-4,7,9-11H,5-6H2,1-2H3
InChIKeySFCYGGXYJNBDSK-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.18
Rot. Bonds2

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

1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one (PubChem CID 91513877) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one.

Molecular Properties

Compound Name1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
PubChem CID91513877
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
SMILESCOC1CC2CC(=O)C=CC2C1OC
InChIInChI=1S/C11H16O3/c1-13-10-6-7-5-8(12)3-4-9(7)11(10)14-2/h3-4,7,9-11H,5-6H2,1-2H3
InChIKeySFCYGGXYJNBDSK-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,15R,16S,20S)-2,5,8,11,14-pentaoxatricyclo[13.6.0.016,20]henicos-17-en-19-one
CID 162411989
1-Methoxy-1,2,3,3a,4,7a-hexahydroinden-5-one
CID 141050008

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
The IUPAC name of 1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one (CID 91513877) is 1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one.
What is the SMILES notation for 1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
The canonical SMILES for 1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one is COC1CC2CC(=O)C=CC2C1OC.
What is the InChIKey of 1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
The InChIKey is SFCYGGXYJNBDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-13-10-6-7-5-8(12)3-4-9(7)11(10)14-2/h3-4,7,9-11H,5-6H2,1-2H3.
What are the key properties of 1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one?
1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-1,2,3,3a,4,7a-hexahydroinden-5-one is sourced from PubChem (CID 91513877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).