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

C9H14O — CID 10975563

IUPAC(3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
SMILESC[C@@H]1C=C[C@@H]2COC[C@@H]2C1
InChIInChI=1S/C9H14O/c1-7-2-3-8-5-10-6-9(8)4-7/h2-3,7-9H,4-6H2,1H3/t7-,8-,9+/m1/s1
InChIKeyNHHYWYQPRUDIRK-HLTSFMKQSA-N
MW138.21 g/mol
LogP1.85
Rot. Bonds

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

(3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran (PubChem CID 10975563) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
PubChem CID10975563
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
SMILESC[C@@H]1C=C[C@@H]2COC[C@@H]2C1
InChIInChI=1S/C9H14O/c1-7-2-3-8-5-10-6-9(8)4-7/h2-3,7-9H,4-6H2,1H3/t7-,8-,9+/m1/s1
InChIKeyNHHYWYQPRUDIRK-HLTSFMKQSA-N
XLogP1.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran with MolForge

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Related Compounds

1,3,3a,4,7,7a-Hexahydroisobenzofuran
CID 242998
3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran
CID 21637372
(3aR,7aS)-6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
CID 14932251
(3aS,7aR)-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
CID 25023282
(3aR,5aS,8aS,8bS)-1,3,3a,5a,6,8,8a,8b-octahydrofuro[3,4-e][2]benzofuran
CID 102192028
(3aR,4S,7aR)-4,7a-dimethyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
CID 102394792
(3aR,4S,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
CID 102394793
(3aR,4R,7aR)-4-ethyl-7a-methyl-3,3a,4,7-tetrahydro-2H-1-benzofuran
CID 102394794
(3aS,5aR,8aR,8bS)-1,3,3a,5a,6,8,8a,8b-octahydrofuro[3,4-e][2]benzofuran
CID 166441918
(3aS,7aR)-3,3,7-trimethyl-3a,4,5,7a-tetrahydro-1H-2-benzofuran
CID 15939452
Isobenzofuran, 1,3,3a,4,5,7a-hexahydro-, cis-
CID 44719282
(3aS,5R,7aR)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
CID 101557201

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The IUPAC name of (3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran (CID 10975563) is (3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran.
What is the SMILES notation for (3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The canonical SMILES for (3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran is C[C@@H]1C=C[C@@H]2COC[C@@H]2C1.
What is the InChIKey of (3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
The InChIKey is NHHYWYQPRUDIRK-HLTSFMKQSA-N. The full InChI is InChI=1S/C9H14O/c1-7-2-3-8-5-10-6-9(8)4-7/h2-3,7-9H,4-6H2,1H3/t7-,8-,9+/m1/s1.
What are the key properties of (3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran?
(3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran has a molecular weight of 138.21 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran is sourced from PubChem (CID 10975563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).