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

C9H16O — CID 124636274

IUPAC(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
SMILESC[C@]12CCCC[C@@H]1CCO2
InChIInChI=1S/C9H16O/c1-9-6-3-2-4-8(9)5-7-10-9/h8H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyQJDDIMJWOGYCGI-BDAKNGLRSA-N
MW140.23 g/mol
LogP2.36
Rot. Bonds

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

(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran (PubChem CID 124636274) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
PubChem CID124636274
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
SMILESC[C@]12CCCC[C@@H]1CCO2
InChIInChI=1S/C9H16O/c1-9-6-3-2-4-8(9)5-7-10-9/h8H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyQJDDIMJWOGYCGI-BDAKNGLRSA-N
XLogP2.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aR,7aR)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 11469119
8a-methyl-2,3,4,4a,5,6,7,8-octahydrochromene
CID 58800826
(2R)-2-cyclohexyl-2-methyloxirane
CID 101039402
(7aR)-5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 144757851
2-cyclobutyl-2-methyloxan-4-amine
CID 126985978
2-cyclobutyl-N,2-dimethyloxan-4-amine
CID 131020831
2-cyclopentyl-2-methyl-1,3-dioxane
CID 45098524
(1-methylcyclopentyl)cyclohexane
CID 13217819
1-methyl-2-oxabicyclo[2.2.0]hexane
CID 119098021
(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 71361825
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
CID 19873304
4-cyclohexyl-4-methyloxane
CID 58667675

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
The IUPAC name of (3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran (CID 124636274) is (3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran.
What is the SMILES notation for (3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
The canonical SMILES for (3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran is C[C@]12CCCC[C@@H]1CCO2.
What is the InChIKey of (3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
The InChIKey is QJDDIMJWOGYCGI-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H16O/c1-9-6-3-2-4-8(9)5-7-10-9/h8H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of (3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran has a molecular weight of 140.23 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran is sourced from PubChem (CID 124636274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).