(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one

C11H16O2 — CID 163029229

IUPAC(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one
SMILESCC1=COC(=O)[C@@H]2[C@@H](C)CCC[C@@H]12
InChIInChI=1S/C11H16O2/c1-7-4-3-5-9-8(2)6-13-11(12)10(7)9/h6-7,9-10H,3-5H2,1-2H3/t7-,9-,10+/m0/s1
InChIKeyIUFQXXXVUIYVOZ-UJNFCWOMSA-N
MW180.25 g/mol
LogP2.50
Rot. Bonds

About (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one

(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one (PubChem CID 163029229) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one
PubChem CID163029229
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one
SMILESCC1=COC(=O)[C@@H]2[C@@H](C)CCC[C@@H]12
InChIInChI=1S/C11H16O2/c1-7-4-3-5-9-8(2)6-13-11(12)10(7)9/h6-7,9-10H,3-5H2,1-2H3/t7-,9-,10+/m0/s1
InChIKeyIUFQXXXVUIYVOZ-UJNFCWOMSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one with MolForge

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Launch Full Analysis

Related Compounds

Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
methyl 5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 166633718
ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
CID 163085686
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11818277
Ethyl 2-(4-methylenecyclohexyl)acetate
CID 11095257
(4R,4aS,7R,8S)-4,7-dimethyl-8-(3-oxobutyl)-4,4a,5,6,7,8-hexahydroisochromen-3-one
CID 21631199
(5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
CID 46218389
Ladp-8(20)-en-15-oic aicd, methyl ester
CID 586519
Ethyl 2-(2,2-dimethyl-6-methylidenecyclohexyl)acetate
CID 10058967
Methyl 2-(2,2-dimethyl-6-methylidenecyclohexyl)acetate
CID 121015104
methyl (2R)-2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoate
CID 11380927

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
The IUPAC name of (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one (CID 163029229) is (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one.
What is the SMILES notation for (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
The canonical SMILES for (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one is CC1=COC(=O)[C@@H]2[C@@H](C)CCC[C@@H]12.
What is the InChIKey of (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
The InChIKey is IUFQXXXVUIYVOZ-UJNFCWOMSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-4-3-5-9-8(2)6-13-11(12)10(7)9/h6-7,9-10H,3-5H2,1-2H3/t7-,9-,10+/m0/s1.
What are the key properties of (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one?
(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one is sourced from PubChem (CID 163029229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).