(3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran

C11H16O — CID 100935807

IUPAC(3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESCCC1=C2COC[C@H]2C=C[C@H]1C
InChIInChI=1S/C11H16O/c1-3-10-8(2)4-5-9-6-12-7-11(9)10/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyFNOFAWOKURLJFH-RKDXNWHRSA-N
MW164.25 g/mol
LogP2.55
Rot. Bonds1

About (3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran

(3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran (PubChem CID 100935807) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
PubChem CID100935807
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
SMILESCCC1=C2COC[C@H]2C=C[C@H]1C
InChIInChI=1S/C11H16O/c1-3-10-8(2)4-5-9-6-12-7-11(9)10/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyFNOFAWOKURLJFH-RKDXNWHRSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,6-dihydro-4-methyl-2-(2-methylpropyl)-2H-pyran
CID 108398
2-Isopropyl-4-methyl-3,6-dihydro-2h-pyran
CID 12283089
Tetrahydroisobenzofuran
CID 22708525
1-Ethoxy-2,6-dimethyl-2,7-octadiene
CID 53699554
1-Ethoxy-3,6-dimethyl-2,7-octadiene
CID 87448288
1-Butoxy-3,6-dimethyl-2,7-octadiene
CID 87449611
1-Butoxy-2,6-dimethyl-2,7-octadiene
CID 91083555
3,6-Dimethyl-1-propoxy-2,7-octadiene
CID 91496108
4-(3-Methylbut-2-enoxymethyl)cyclohexene
CID 132214576
(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 10725397
3,6,6-Trimethyl-5-prop-2-enyl-2,3-dihydropyran
CID 11095002
6-(Prop-2-enoxymethyl)-1,3,3a,4-tetrahydro-2-benzofuran
CID 11332995

Frequently Asked Questions

What is the IUPAC name of (3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran?
The IUPAC name of (3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran (CID 100935807) is (3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran.
What is the SMILES notation for (3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran?
The canonical SMILES for (3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran is CCC1=C2COC[C@H]2C=C[C@H]1C.
What is the InChIKey of (3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran?
The InChIKey is FNOFAWOKURLJFH-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H16O/c1-3-10-8(2)4-5-9-6-12-7-11(9)10/h4-5,8-9H,3,6-7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of (3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran?
(3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran has a molecular weight of 164.25 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran is sourced from PubChem (CID 100935807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).