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

C10H16O2 — CID 6994918

IUPAC(3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1(C)OC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C10H16O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyUPMLSDVHIQUHDV-SFYZADRCSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds

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

(3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 6994918) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID6994918
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1(C)OC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C10H16O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyUPMLSDVHIQUHDV-SFYZADRCSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (CID 6994918) is (3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is CC1(C)OC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is UPMLSDVHIQUHDV-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
(3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 168.24 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 6994918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).