(3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

C11H18O2 — CID 12789074

IUPAC(3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC(C)[C@]12CCCC[C@H]1OC(=O)C2
InChIInChI=1S/C11H18O2/c1-8(2)11-6-4-3-5-9(11)13-10(12)7-11/h8-9H,3-7H2,1-2H3/t9-,11-/m1/s1
InChIKeyLJISHSMCFAAIGE-MWLCHTKSSA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds1

About (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

(3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 12789074) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID12789074
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC(C)[C@]12CCCC[C@H]1OC(=O)C2
InChIInChI=1S/C11H18O2/c1-8(2)11-6-4-3-5-9(11)13-10(12)7-11/h8-9H,3-7H2,1-2H3/t9-,11-/m1/s1
InChIKeyLJISHSMCFAAIGE-MWLCHTKSSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dihydromintlactone
CID 14344497
5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990
Methylhexahydrophthalic anhydride
CID 3016472
2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CID 41285
2(3H)-Benzofuranone, hexahydro-
CID 95391
3-butylhexahydroisobenzofuran-1(3H)-one
CID 12367055
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-
CID 11084123
Tetrahydroactinidiolide
CID 536454
2(3H)-Benzofuranone, hexahydro-, (3aR,7aS)-rel-
CID 221612

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one (CID 12789074) is (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is CC(C)[C@]12CCCC[C@H]1OC(=O)C2.
What is the InChIKey of (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is LJISHSMCFAAIGE-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)11-6-4-3-5-9(11)13-10(12)7-11/h8-9H,3-7H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one?
(3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 12789074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).