(3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran

C10H16O — CID 102394792

IUPAC(3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
SMILESC[C@H]1C=CC[C@@]2(C)OCC[C@H]12
InChIInChI=1S/C10H16O/c1-8-4-3-6-10(2)9(8)5-7-11-10/h3-4,8-9H,5-7H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyUXGMCXXJVYPCFR-IVZWLZJFSA-N
MW152.24 g/mol
LogP2.38
Rot. Bonds

About (3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran

(3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran (PubChem CID 102394792) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
PubChem CID102394792
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
SMILESC[C@H]1C=CC[C@@]2(C)OCC[C@H]12
InChIInChI=1S/C10H16O/c1-8-4-3-6-10(2)9(8)5-7-11-10/h3-4,8-9H,5-7H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyUXGMCXXJVYPCFR-IVZWLZJFSA-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,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The IUPAC name of (3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran (CID 102394792) is (3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran.
What is the SMILES notation for (3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The canonical SMILES for (3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran is C[C@H]1C=CC[C@@]2(C)OCC[C@H]12.
What is the InChIKey of (3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
The InChIKey is UXGMCXXJVYPCFR-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H16O/c1-8-4-3-6-10(2)9(8)5-7-11-10/h3-4,8-9H,5-7H2,1-2H3/t8-,9+,10+/m0/s1.
What are the key properties of (3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran?
(3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-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,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran is sourced from PubChem (CID 102394792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).