3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan

C9H12O — CID 123288393

IUPAC3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan
SMILESC1=CC2CCOC2C=CC1
InChIInChI=1S/C9H12O/c1-2-4-8-6-7-10-9(8)5-3-1/h2-5,8-9H,1,6-7H2
InChIKeyPHCVOBQWFYYHOM-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.91
Rot. Bonds

About 3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan

3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan (PubChem CID 123288393) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan.

Molecular Properties

Compound Name3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan
PubChem CID123288393
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan
SMILESC1=CC2CCOC2C=CC1
InChIInChI=1S/C9H12O/c1-2-4-8-6-7-10-9(8)5-3-1/h2-5,8-9H,1,6-7H2
InChIKeyPHCVOBQWFYYHOM-UHFFFAOYSA-N
XLogP1.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.91
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

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3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 11116125
8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 11768749
cis-2-Oxabicyclo[3,3,0]oct-7-ene
CID 12630478
(3aS,6aR)-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan
CID 101383670
Tetrahydrofuran, 2-isobutenyl-4-vinyl-
CID 550408
3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan
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2-[(1E)-3-methyl-1-butenyl]tetrahydrofuran
CID 13076955
6-Oxabicyclo[3.2.1]oct-3-ene
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CID 21999191

Frequently Asked Questions

What is the IUPAC name of 3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan?
The IUPAC name of 3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan (CID 123288393) is 3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan.
What is the SMILES notation for 3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan?
The canonical SMILES for 3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan is C1=CC2CCOC2C=CC1.
What is the InChIKey of 3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan?
The InChIKey is PHCVOBQWFYYHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-4-8-6-7-10-9(8)5-3-1/h2-5,8-9H,1,6-7H2.
What are the key properties of 3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan?
3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan has a molecular weight of 136.19 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,6,8a-tetrahydro-2H-cyclohepta[b]furan is sourced from PubChem (CID 123288393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).