(3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one

C10H12O2 — CID 162914428

IUPAC(3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one
SMILESCC1(C)OC(=O)C2=CC=CC[C@H]21
InChIInChI=1S/C10H12O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-5,8H,6H2,1-2H3/t8-/m1/s1
InChIKeyCMRSAXKMZYZULD-MRVPVSSYSA-N
MW164.20 g/mol
LogP1.82
Rot. Bonds

About (3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one

(3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one (PubChem CID 162914428) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one
PubChem CID162914428
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one
SMILESCC1(C)OC(=O)C2=CC=CC[C@H]21
InChIInChI=1S/C10H12O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-5,8H,6H2,1-2H3/t8-/m1/s1
InChIKeyCMRSAXKMZYZULD-MRVPVSSYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-bromo-8,8a-dihydrochromen-4-one
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2-hydroxy-3a,4-dihydroisoindole-1,3-dione
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7,7a-dihydro-1,2-benzothiazol-3-one
CID 89335895
2-fluoro-2,3,3a,4-tetrahydroinden-1-one
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Frequently Asked Questions

What is the IUPAC name of (3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one?
The IUPAC name of (3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one (CID 162914428) is (3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one?
The canonical SMILES for (3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one is CC1(C)OC(=O)C2=CC=CC[C@H]21.
What is the InChIKey of (3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one?
The InChIKey is CMRSAXKMZYZULD-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12O2/c1-10(2)8-6-4-3-5-7(8)9(11)12-10/h3-5,8H,6H2,1-2H3/t8-/m1/s1.
What are the key properties of (3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one?
(3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 162914428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).