(3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan

C11H16O — CID 10888265

IUPAC(3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
SMILESCC1=C2COC[C@H]2C=C[C@@H](C)C1
InChIInChI=1S/C11H16O/c1-8-3-4-10-6-12-7-11(10)9(2)5-8/h3-4,8,10H,5-7H2,1-2H3/t8-,10-/m1/s1
InChIKeyXJHCHRASCNOJAP-PSASIEDQSA-N
MW164.25 g/mol
LogP2.55
Rot. Bonds

About (3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan

(3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan (PubChem CID 10888265) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan.

Molecular Properties

Compound Name(3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
PubChem CID10888265
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
SMILESCC1=C2COC[C@H]2C=C[C@@H](C)C1
InChIInChI=1S/C11H16O/c1-8-3-4-10-6-12-7-11(10)9(2)5-8/h3-4,8,10H,5-7H2,1-2H3/t8-,10-/m1/s1
InChIKeyXJHCHRASCNOJAP-PSASIEDQSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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

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
4,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 10607117
(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 10725397
3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan-8-yl(trimethyl)silane
CID 11063663
3,6,6-Trimethyl-5-prop-2-enyl-2,3-dihydropyran
CID 11095002
3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 11116125
8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 11768749
6-Methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 23624501

Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The IUPAC name of (3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan (CID 10888265) is (3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan.
What is the SMILES notation for (3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The canonical SMILES for (3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan is CC1=C2COC[C@H]2C=C[C@@H](C)C1.
What is the InChIKey of (3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The InChIKey is XJHCHRASCNOJAP-PSASIEDQSA-N. The full InChI is InChI=1S/C11H16O/c1-8-3-4-10-6-12-7-11(10)9(2)5-8/h3-4,8,10H,5-7H2,1-2H3/t8-,10-/m1/s1.
What are the key properties of (3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
(3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan has a molecular weight of 164.25 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-6,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan is sourced from PubChem (CID 10888265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).