(2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid

C16H18O4 — CID 127027408

IUPAC(2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid
SMILESCC1=CC[C@@]2(c3ccccc3C[C@@H]2C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H18O4/c1-9-6-7-16(14(18)13(9)17)11-5-3-2-4-10(11)8-12(16)15(19)20/h2-6,12-14,17-18H,7-8H2,1H3,(H,19,20)/t12-,13-,14-,16+/m1/s1
InChIKeyUFHRVJOFUGOCHM-KQTLUZQSSA-N
MW274.32 g/mol
LogP1.25
Rot. Bonds1

About (2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid

(2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid (PubChem CID 127027408) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid
PubChem CID127027408
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid
SMILESCC1=CC[C@@]2(c3ccccc3C[C@@H]2C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H18O4/c1-9-6-7-16(14(18)13(9)17)11-5-3-2-4-10(11)8-12(16)15(19)20/h2-6,12-14,17-18H,7-8H2,1H3,(H,19,20)/t12-,13-,14-,16+/m1/s1
InChIKeyUFHRVJOFUGOCHM-KQTLUZQSSA-N
XLogP1.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid?
The IUPAC name of (2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid (CID 127027408) is (2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid?
The canonical SMILES for (2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid is CC1=CC[C@@]2(c3ccccc3C[C@@H]2C(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid?
The InChIKey is UFHRVJOFUGOCHM-KQTLUZQSSA-N. The full InChI is InChI=1S/C16H18O4/c1-9-6-7-16(14(18)13(9)17)11-5-3-2-4-10(11)8-12(16)15(19)20/h2-6,12-14,17-18H,7-8H2,1H3,(H,19,20)/t12-,13-,14-,16+/m1/s1.
What are the key properties of (2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid?
(2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.25, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5'S,6'R)-5',6'-dihydroxy-1'-methylspiro[1,2-dihydroindene-3,4'-cyclohexene]-2-carboxylic acid is sourced from PubChem (CID 127027408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).