(3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one

C10H14O3 — CID 142256097

IUPAC(3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
SMILESC[C@]12CC=C[C@@H](O)[C@@]1(C)C(=O)OC2
InChIInChI=1S/C10H14O3/c1-9-5-3-4-7(11)10(9,2)8(12)13-6-9/h3-4,7,11H,5-6H2,1-2H3/t7-,9-,10+/m1/s1
InChIKeyRACFOYJIFAIHCT-QNSHHTMESA-N
MW182.22 g/mol
LogP0.88
Rot. Bonds

About (3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one

(3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one (PubChem CID 142256097) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
PubChem CID142256097
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
SMILESC[C@]12CC=C[C@@H](O)[C@@]1(C)C(=O)OC2
InChIInChI=1S/C10H14O3/c1-9-5-3-4-7(11)10(9,2)8(12)13-6-9/h3-4,7,11H,5-6H2,1-2H3/t7-,9-,10+/m1/s1
InChIKeyRACFOYJIFAIHCT-QNSHHTMESA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

4-Hydroxy-3a,7a-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1(3H)-one
CID 41054
6-Oxabicyclo[3.2.1]oct-3-ene-1-carboxylic acid
CID 138040134
dimethyl (1S,2R)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 57549775
dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 25224363
(3S,3aR,7R,7aR)-7-methoxy-3-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 134980400
methyl (1S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134995899
dimethyl (1S,2R,3R)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 135060563
2-Hydroxy-6-methyl-3-cyclohexen-1-carboxylic acid
CID 543567
Ethyl 2-hydroxy-1-methyl-6-methylidenecyclohex-3-ene-1-carboxylate
CID 10488119
Ethyl 1-(1-hydroxypropyl)-3-cyclopentene-1-carboxylate
CID 165355584
ethyl (1R*,5R*)5-hydroxycyclohex-3-ene carboxylate
CID 11389645
Methyl 2-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271765

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one (CID 142256097) is (3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one is C[C@]12CC=C[C@@H](O)[C@@]1(C)C(=O)OC2.
What is the InChIKey of (3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
The InChIKey is RACFOYJIFAIHCT-QNSHHTMESA-N. The full InChI is InChI=1S/C10H14O3/c1-9-5-3-4-7(11)10(9,2)8(12)13-6-9/h3-4,7,11H,5-6H2,1-2H3/t7-,9-,10+/m1/s1.
What are the key properties of (3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
(3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one has a molecular weight of 182.22 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-hydroxy-3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 142256097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).