(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid

C16H16O4 — CID 92559651

IUPAC(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)C[C@@]1(CC[C@@H]3[C@@H](C(=O)O)[C@@H]31)O2
InChIInChI=1S/C16H16O4/c1-8-2-3-12-10(6-8)11(17)7-16(20-12)5-4-9-13(14(9)16)15(18)19/h2-3,6,9,13-14H,4-5,7H2,1H3,(H,18,19)/t9-,13-,14-,16-/m1/s1
InChIKeyFRVUCLJWARTEMG-APGPQJPKSA-N
MW272.30 g/mol
LogP2.44
Rot. Bonds1

About (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid

(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid (PubChem CID 92559651) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid.

Molecular Properties

Compound Name(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
PubChem CID92559651
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)C[C@@]1(CC[C@@H]3[C@@H](C(=O)O)[C@@H]31)O2
InChIInChI=1S/C16H16O4/c1-8-2-3-12-10(6-8)11(17)7-16(20-12)5-4-9-13(14(9)16)15(18)19/h2-3,6,9,13-14H,4-5,7H2,1H3,(H,18,19)/t9-,13-,14-,16-/m1/s1
InChIKeyFRVUCLJWARTEMG-APGPQJPKSA-N
XLogP2.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid?
The IUPAC name of (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid (CID 92559651) is (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid.
What is the SMILES notation for (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid?
The canonical SMILES for (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid is Cc1ccc2c(c1)C(=O)C[C@@]1(CC[C@@H]3[C@@H](C(=O)O)[C@@H]31)O2.
What is the InChIKey of (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid?
The InChIKey is FRVUCLJWARTEMG-APGPQJPKSA-N. The full InChI is InChI=1S/C16H16O4/c1-8-2-3-12-10(6-8)11(17)7-16(20-12)5-4-9-13(14(9)16)15(18)19/h2-3,6,9,13-14H,4-5,7H2,1H3,(H,18,19)/t9-,13-,14-,16-/m1/s1.
What are the key properties of (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid?
(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid is sourced from PubChem (CID 92559651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).