(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one

C10H16O3 — CID 25214033

IUPAC(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESC[C@@H]1CCC[C@@]2(O)OC(=O)C[C@@]12C
InChIInChI=1S/C10H16O3/c1-7-4-3-5-10(12)9(7,2)6-8(11)13-10/h7,12H,3-6H2,1-2H3/t7-,9+,10-/m1/s1
InChIKeyQZHGTRNLDHWFRM-FKTZTGRPSA-N
MW184.23 g/mol
LogP1.45
Rot. Bonds

About (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one

(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 25214033) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
PubChem CID25214033
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESC[C@@H]1CCC[C@@]2(O)OC(=O)C[C@@]12C
InChIInChI=1S/C10H16O3/c1-7-4-3-5-10(12)9(7,2)6-8(11)13-10/h7,12H,3-6H2,1-2H3/t7-,9+,10-/m1/s1
InChIKeyQZHGTRNLDHWFRM-FKTZTGRPSA-N
XLogP1.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one with MolForge

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Related Compounds

(4aS,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
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CID 13057535
fermium;2-hydroxy-9-methyl-3-oxa-1-azaspiro[4.4]non-1-en-4-one
CID 135731613
(1R,10R)-4-hydroxy-4,5,5,10-tetramethyl-7-oxatricyclo[4.3.3.01,6]dodecane-3,8-dione
CID 166448826
(1R,4aS,8aS)-1,8a-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-naphthalen-4a-ol
CID 6428377
6,10-dimethyl-2-oxaspiro[4.5]decane-1,3-dione
CID 43134859
(3aR,6aR)-3,3,6a-trimethyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-2-one
CID 101139038
(3S,4S,5R)-3,4-dihydroxy-5-[(1R,2S)-1-hydroxy-2-methylcyclohexyl]-3-methyloxolan-2-one
CID 102254228
2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid
CID 99985601
8-methylspiro[3.4]octan-3-one
CID 557011
5,9,9-trimethyloxonan-2-one
CID 11148110
4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 87700453

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one (CID 25214033) is (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one is C[C@@H]1CCC[C@@]2(O)OC(=O)C[C@@]12C.
What is the InChIKey of (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is QZHGTRNLDHWFRM-FKTZTGRPSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-4-3-5-10(12)9(7,2)6-8(11)13-10/h7,12H,3-6H2,1-2H3/t7-,9+,10-/m1/s1.
What are the key properties of (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 25214033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).