1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid

C15H16O4 — CID 16745307

IUPAC1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
SMILESO=C1OC2(CCCCC2)C(C(=O)O)c2ccccc21
InChIInChI=1S/C15H16O4/c16-13(17)12-10-6-2-3-7-11(10)14(18)19-15(12)8-4-1-5-9-15/h2-3,6-7,12H,1,4-5,8-9H2,(H,16,17)
InChIKeyKLMOQJHTFWLQCH-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.73
Rot. Bonds1

About 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid

1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid (PubChem CID 16745307) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid.

Molecular Properties

Compound Name1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
PubChem CID16745307
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
SMILESO=C1OC2(CCCCC2)C(C(=O)O)c2ccccc21
InChIInChI=1S/C15H16O4/c16-13(17)12-10-6-2-3-7-11(10)14(18)19-15(12)8-4-1-5-9-15/h2-3,6-7,12H,1,4-5,8-9H2,(H,16,17)
InChIKeyKLMOQJHTFWLQCH-UHFFFAOYSA-N
XLogP2.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
CID 102320127
1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carbonyl chloride
CID 16680804
(4S)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]spiro[4H-isochromene-3,1'-cyclohexane]-1-one
CID 102320129
1-oxospiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 155935307
(3R,4R)-4-hydroxyspiro[4H-isochromene-3,2'-oxane]-1-one
CID 10444015
2-(2-methylpropyl)-1-oxospiro[4H-isoquinoline-3,1'-cycloheptane]-4-carboxylic acid
CID 110457672
methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate
CID 135058831
2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 51049324
2-butyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 53214404
(4R)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 94217929
ethyl 1-oxo-1'-prop-2-enylspiro[4H-isochromene-3,4'-piperidine]-4-carboxylate
CID 12706471
2-hexyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 110457694

Frequently Asked Questions

What is the IUPAC name of 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid?
The IUPAC name of 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid (CID 16745307) is 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid.
What is the SMILES notation for 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid?
The canonical SMILES for 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid is O=C1OC2(CCCCC2)C(C(=O)O)c2ccccc21.
What is the InChIKey of 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid?
The InChIKey is KLMOQJHTFWLQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c16-13(17)12-10-6-2-3-7-11(10)14(18)19-15(12)8-4-1-5-9-15/h2-3,6-7,12H,1,4-5,8-9H2,(H,16,17).
What are the key properties of 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid?
1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid is sourced from PubChem (CID 16745307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).