1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one

C13H16O2 — CID 154382658

IUPAC1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one
SMILESO=C1C=CC=CC2C1OC1CCCCC12
InChIInChI=1S/C13H16O2/c14-11-7-3-1-6-10-9-5-2-4-8-12(9)15-13(10)11/h1,3,6-7,9-10,12-13H,2,4-5,8H2
InChIKeyBASBVRCYYDGMHA-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.26
Rot. Bonds

About 1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one

1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one (PubChem CID 154382658) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one.

Molecular Properties

Compound Name1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one
PubChem CID154382658
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one
SMILESO=C1C=CC=CC2C1OC1CCCCC12
InChIInChI=1S/C13H16O2/c14-11-7-3-1-6-10-9-5-2-4-8-12(9)15-13(10)11/h1,3,6-7,9-10,12-13H,2,4-5,8H2
InChIKeyBASBVRCYYDGMHA-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one?
The IUPAC name of 1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one (CID 154382658) is 1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one.
What is the SMILES notation for 1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one?
The canonical SMILES for 1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one is O=C1C=CC=CC2C1OC1CCCCC12.
What is the InChIKey of 1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one?
The InChIKey is BASBVRCYYDGMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c14-11-7-3-1-6-10-9-5-2-4-8-12(9)15-13(10)11/h1,3,6-7,9-10,12-13H,2,4-5,8H2.
What are the key properties of 1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one?
1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one has a molecular weight of 204.27 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5a,10a,10b-octahydrocyclohepta[b][1]benzofuran-6-one is sourced from PubChem (CID 154382658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).