(3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one

C12H18O3 — CID 134900192

IUPAC(3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)(C)O[C@]12C=CCC[C@H]1OC(=O)C2
InChIInChI=1S/C12H18O3/c1-11(2,3)15-12-7-5-4-6-9(12)14-10(13)8-12/h5,7,9H,4,6,8H2,1-3H3/t9-,12+/m1/s1
InChIKeyDCPHNTZBGOUISY-SKDRFNHKSA-N
MW210.27 g/mol
LogP2.21
Rot. Bonds1

About (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one

(3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 134900192) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID134900192
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)(C)O[C@]12C=CCC[C@H]1OC(=O)C2
InChIInChI=1S/C12H18O3/c1-11(2,3)15-12-7-5-4-6-9(12)14-10(13)8-12/h5,7,9H,4,6,8H2,1-3H3/t9-,12+/m1/s1
InChIKeyDCPHNTZBGOUISY-SKDRFNHKSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one with MolForge

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Related Compounds

[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] acetate
CID 44567067
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate
CID 44567068
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
CID 44567069
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
CID 44567073
[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] hexanoate
CID 44567099
(4R,5R)-4-cyclohex-2-en-1-yloxy-5-heptyloxolan-2-one
CID 44426425
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
CID 14237483
methyl 2-[(3aS,7aR)-2,2-dimethyl-6-oxo-7,7a-dihydro-1,3-benzodioxol-3a-yl]acetate
CID 101122457
3,3-Difluoro-6-propan-2-yloxy-3a,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 142960787
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
CID 14237481
3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 5315981
ethyl (2S,3aR)-2-ethenyl-3,4,5,6-tetrahydro-2H-1-benzofuran-3a-carboxylate
CID 11195410

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one (CID 134900192) is (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one is CC(C)(C)O[C@]12C=CCC[C@H]1OC(=O)C2.
What is the InChIKey of (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is DCPHNTZBGOUISY-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2,3)15-12-7-5-4-6-9(12)14-10(13)8-12/h5,7,9H,4,6,8H2,1-3H3/t9-,12+/m1/s1.
What are the key properties of (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one?
(3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 134900192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).