(3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one

C15H22O2 — CID 25258322

IUPAC(3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)=CCC[C@@]1(C)CC=C[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C15H22O2/c1-11(2)6-4-8-15(3)9-5-7-13-12(15)10-14(16)17-13/h5-7,12-13H,4,8-10H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyBRTGYVRKJPDPSJ-YDHLFZDLSA-N
MW234.34 g/mol
LogP3.63
Rot. Bonds3

About (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one

(3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 25258322) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID25258322
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)=CCC[C@@]1(C)CC=C[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C15H22O2/c1-11(2)6-4-8-15(3)9-5-7-13-12(15)10-14(16)17-13/h5-7,12-13H,4,8-10H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyBRTGYVRKJPDPSJ-YDHLFZDLSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one with MolForge

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Related Compounds

Costunolide
CID 5281437
2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Wine lactone
CID 10820954
Sedanolide
CID 5018391
Cnidilide
CID 160710
Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559
6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 556919
(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
Neocnidilide
CID 3083857
(3aS,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5458201
(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 10040485

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one (CID 25258322) is (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one is CC(C)=CCC[C@@]1(C)CC=C[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is BRTGYVRKJPDPSJ-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H22O2/c1-11(2)6-4-8-15(3)9-5-7-13-12(15)10-14(16)17-13/h5-7,12-13H,4,8-10H2,1-3H3/t12-,13-,15-/m0/s1.
What are the key properties of (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one?
(3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 25258322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).