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

C15H16O4 — CID 102320127

IUPAC(4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
SMILESO=C1OC2(CCCCC2)[C@@H](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)/t12-/m1/s1
InChIKeyKLMOQJHTFWLQCH-GFCCVEGCSA-N
MW260.29 g/mol
LogP2.73
Rot. Bonds1

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

(4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid (PubChem CID 102320127) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
PubChem CID102320127
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid
SMILESO=C1OC2(CCCCC2)[C@@H](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)/t12-/m1/s1
InChIKeyKLMOQJHTFWLQCH-GFCCVEGCSA-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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Frequently Asked Questions

What is the IUPAC name of (4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid?
The IUPAC name of (4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid (CID 102320127) is (4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid.
What is the SMILES notation for (4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid?
The canonical SMILES for (4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid is O=C1OC2(CCCCC2)[C@@H](C(=O)O)c2ccccc21.
What is the InChIKey of (4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid?
The InChIKey is KLMOQJHTFWLQCH-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of (4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid?
(4S)-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 (4S)-1-oxospiro[4H-isochromene-3,1'-cyclohexane]-4-carboxylic acid is sourced from PubChem (CID 102320127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).