(3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

C12H18O3 — CID 102584461

IUPAC(3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)(O)C1=C[C@@H]2OC(=O)C[C@]2(C)CC1
InChIInChI=1S/C12H18O3/c1-11(2,14)8-4-5-12(3)7-10(13)15-9(12)6-8/h6,9,14H,4-5,7H2,1-3H3/t9-,12-/m0/s1
InChIKeyQVKGYJPYRSIFAE-CABZTGNLSA-N
MW210.27 g/mol
LogP1.80
Rot. Bonds1

About (3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

(3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 102584461) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID102584461
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)(O)C1=C[C@@H]2OC(=O)C[C@]2(C)CC1
InChIInChI=1S/C12H18O3/c1-11(2,14)8-4-5-12(3)7-10(13)15-9(12)6-8/h6,9,14H,4-5,7H2,1-3H3/t9-,12-/m0/s1
InChIKeyQVKGYJPYRSIFAE-CABZTGNLSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Cespitularin O
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(3aS,4R,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one
CID 44575246
(3S,3aS,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 13821242
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CID 21726160
(3R,3aS,7R,9S,10Z,11aS)-7-hydroperoxy-9-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 21726161
(3S,3aS,7S,9S,10E,11aS)-7,9-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
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(3R,3aS,6E,10Z,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163011044
(3S,3aS,6Z,10E,11aS)-6-(hydroxymethyl)-3,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163039356

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 102584461) is (3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is CC(C)(O)C1=C[C@@H]2OC(=O)C[C@]2(C)CC1.
What is the InChIKey of (3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is QVKGYJPYRSIFAE-CABZTGNLSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2,14)8-4-5-12(3)7-10(13)15-9(12)6-8/h6,9,14H,4-5,7H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of (3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 102584461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).