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

C16H20O4 — CID 127027409

IUPAC(2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid
SMILESC[C@H]1CC[C@@]2(c3ccccc3C[C@@H]2C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H20O4/c1-9-6-7-16(14(18)13(9)17)11-5-3-2-4-10(11)8-12(16)15(19)20/h2-5,9,12-14,17-18H,6-8H2,1H3,(H,19,20)/t9-,12+,13+,14+,16-/m0/s1
InChIKeyMMFDCBHKALYVQN-BNVBPEQPSA-N
MW276.33 g/mol
LogP1.33
Rot. Bonds1

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

(2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid (PubChem CID 127027409) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid.

Molecular Properties

Compound Name(2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid
PubChem CID127027409
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid
SMILESC[C@H]1CC[C@@]2(c3ccccc3C[C@@H]2C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H20O4/c1-9-6-7-16(14(18)13(9)17)11-5-3-2-4-10(11)8-12(16)15(19)20/h2-5,9,12-14,17-18H,6-8H2,1H3,(H,19,20)/t9-,12+,13+,14+,16-/m0/s1
InChIKeyMMFDCBHKALYVQN-BNVBPEQPSA-N
XLogP1.33
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid?
The IUPAC name of (2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid (CID 127027409) is (2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid.
What is the SMILES notation for (2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid?
The canonical SMILES for (2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid is C[C@H]1CC[C@@]2(c3ccccc3C[C@@H]2C(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid?
The InChIKey is MMFDCBHKALYVQN-BNVBPEQPSA-N. The full InChI is InChI=1S/C16H20O4/c1-9-6-7-16(14(18)13(9)17)11-5-3-2-4-10(11)8-12(16)15(19)20/h2-5,9,12-14,17-18H,6-8H2,1H3,(H,19,20)/t9-,12+,13+,14+,16-/m0/s1.
What are the key properties of (2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid?
(2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,2'S,3R,3'R,4'S)-2',3'-dihydroxy-4'-methylspiro[1,2-dihydroindene-3,1'-cyclohexane]-2-carboxylic acid is sourced from PubChem (CID 127027409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).