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

C9H16O — CID 167189775

IUPAC(3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESCC1CC[C@H]2COC[C@H]2C1
InChIInChI=1S/C9H16O/c1-7-2-3-8-5-10-6-9(8)4-7/h7-9H,2-6H2,1H3/t7?,8-,9+/m0/s1
InChIKeyBRJPPMRLECAUFX-SXNZSPLWSA-N
MW140.23 g/mol
LogP2.07
Rot. Bonds

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

(3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (PubChem CID 167189775) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
PubChem CID167189775
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESCC1CC[C@H]2COC[C@H]2C1
InChIInChI=1S/C9H16O/c1-7-2-3-8-5-10-6-9(8)4-7/h7-9H,2-6H2,1H3/t7?,8-,9+/m0/s1
InChIKeyBRJPPMRLECAUFX-SXNZSPLWSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The IUPAC name of (3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (CID 167189775) is (3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.
What is the SMILES notation for (3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The canonical SMILES for (3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is CC1CC[C@H]2COC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The InChIKey is BRJPPMRLECAUFX-SXNZSPLWSA-N. The full InChI is InChI=1S/C9H16O/c1-7-2-3-8-5-10-6-9(8)4-7/h7-9H,2-6H2,1H3/t7?,8-,9+/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
(3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran has a molecular weight of 140.23 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is sourced from PubChem (CID 167189775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).