(3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one

C10H14O2 — CID 10535063

IUPAC(3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyNQWBFQXRASPNLB-VGMNWLOBSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds

About (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one

(3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 10535063) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID10535063
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyNQWBFQXRASPNLB-VGMNWLOBSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one with MolForge

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Launch Full Analysis

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
Millefin
CID 5319830
Neocnidilide
CID 3083857
Carvyl palmitate
CID 73425517

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (CID 10535063) is (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1.
What is the InChIKey of (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is NQWBFQXRASPNLB-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3/t7-,8+,9+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
(3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 10535063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).