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

C10H16O2 — CID 91697772

IUPAC(3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESC[C@@]12CCCC[C@]1(C)OC(=O)C2
InChIInChI=1S/C10H16O2/c1-9-5-3-4-6-10(9,2)12-8(11)7-9/h3-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyRWZWYUVFFQBLCA-UWVGGRQHSA-N
MW168.24 g/mol
LogP2.27
Rot. Bonds

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

(3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 91697772) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
PubChem CID91697772
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESC[C@@]12CCCC[C@]1(C)OC(=O)C2
InChIInChI=1S/C10H16O2/c1-9-5-3-4-6-10(9,2)12-8(11)7-9/h3-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyRWZWYUVFFQBLCA-UWVGGRQHSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one (CID 91697772) is (3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one is C[C@@]12CCCC[C@]1(C)OC(=O)C2.
What is the InChIKey of (3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is RWZWYUVFFQBLCA-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16O2/c1-9-5-3-4-6-10(9,2)12-8(11)7-9/h3-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
(3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 91697772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).