3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one

C10H14O3 — CID 54123594

IUPAC3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one
SMILESCC1(O)COC2=C1C(=O)CCCC2
InChIInChI=1S/C10H14O3/c1-10(12)6-13-8-5-3-2-4-7(11)9(8)10/h12H,2-6H2,1H3
InChIKeyNPKUGPRUIIGZLC-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds

About 3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one

3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one (PubChem CID 54123594) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one
PubChem CID54123594
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one
SMILESCC1(O)COC2=C1C(=O)CCCC2
InChIInChI=1S/C10H14O3/c1-10(12)6-13-8-5-3-2-4-7(11)9(8)10/h12H,2-6H2,1H3
InChIKeyNPKUGPRUIIGZLC-UHFFFAOYSA-N
XLogP1.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-4H-cyclohepta[b]furan-3-carboxylate
CID 18696566
3-Hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 59969146
2-Butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10987581
(3S,4R)-3,4-dihydroxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-chromen-5-one
CID 102325313
1-(4-Hydroxy-2-methyl-1-oxaspiro[4.5]dec-2-en-3-yl)ethanone
CID 177512767

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one?
The IUPAC name of 3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one (CID 54123594) is 3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one.
What is the SMILES notation for 3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one?
The canonical SMILES for 3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one is CC1(O)COC2=C1C(=O)CCCC2.
What is the InChIKey of 3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one?
The InChIKey is NPKUGPRUIIGZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(12)6-13-8-5-3-2-4-7(11)9(8)10/h12H,2-6H2,1H3.
What are the key properties of 3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one?
3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one has a molecular weight of 182.22 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-4-one is sourced from PubChem (CID 54123594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).