4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one

C11H18O2 — CID 121218919

IUPAC4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
SMILESCC1CCC2C(COC(=O)C2C)C1
InChIInChI=1S/C11H18O2/c1-7-3-4-10-8(2)11(12)13-6-9(10)5-7/h7-10H,3-6H2,1-2H3
InChIKeyWLMDETPMBBTPKC-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.23
Rot. Bonds

About 4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one

4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one (PubChem CID 121218919) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one.

Molecular Properties

Compound Name4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
PubChem CID121218919
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
SMILESCC1CCC2C(COC(=O)C2C)C1
InChIInChI=1S/C11H18O2/c1-7-3-4-10-8(2)11(12)13-6-9(10)5-7/h7-10H,3-6H2,1-2H3
InChIKeyWLMDETPMBBTPKC-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
3,4-dimethyloxolan-2-one
CID 15090448
CID 167346588
CID 167346588
(3R,5R)-3,5-dimethyloxan-2-one
CID 12759371
3-methyl-4-(2-sulfanylethyl)oxolan-2-one
CID 170072101
(3R,4R)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951610
(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951612
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
The IUPAC name of 4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one (CID 121218919) is 4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one.
What is the SMILES notation for 4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
The canonical SMILES for 4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one is CC1CCC2C(COC(=O)C2C)C1.
What is the InChIKey of 4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
The InChIKey is WLMDETPMBBTPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-3-4-10-8(2)11(12)13-6-9(10)5-7/h7-10H,3-6H2,1-2H3.
What are the key properties of 4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one is sourced from PubChem (CID 121218919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).