(3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran

C10H16O — CID 146169343

IUPAC(3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran
SMILESCC1(C)CO[C@@H]2CCC=C[C@@H]21
InChIInChI=1S/C10H16O/c1-10(2)7-11-9-6-4-3-5-8(9)10/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyCJWDRPZHFOLRAT-DTWKUNHWSA-N
MW152.24 g/mol
LogP2.38
Rot. Bonds

About (3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran

(3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran (PubChem CID 146169343) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran
PubChem CID146169343
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran
SMILESCC1(C)CO[C@@H]2CCC=C[C@@H]21
InChIInChI=1S/C10H16O/c1-10(2)7-11-9-6-4-3-5-8(9)10/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyCJWDRPZHFOLRAT-DTWKUNHWSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran?
The IUPAC name of (3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran (CID 146169343) is (3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for (3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran?
The canonical SMILES for (3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran is CC1(C)CO[C@@H]2CCC=C[C@@H]21.
What is the InChIKey of (3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran?
The InChIKey is CJWDRPZHFOLRAT-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16O/c1-10(2)7-11-9-6-4-3-5-8(9)10/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran?
(3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran has a molecular weight of 152.24 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 146169343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).