(1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

C11H20O4 — CID 163190290

IUPAC(1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@@H]1[C@@H](O)[C@H](O)[C@H](C)C[C@H]1C(=O)O
InChIInChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15)/t6-,7-,8+,9-,10-/m1/s1
InChIKeyJHSRSEOMALBHGQ-HOTMZDKISA-N
MW216.28 g/mol
LogP0.72
Rot. Bonds2

About (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

(1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 163190290) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID163190290
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@@H]1[C@@H](O)[C@H](O)[C@H](C)C[C@H]1C(=O)O
InChIInChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15)/t6-,7-,8+,9-,10-/m1/s1
InChIKeyJHSRSEOMALBHGQ-HOTMZDKISA-N
XLogP0.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid (CID 163190290) is (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)[C@@H]1[C@@H](O)[C@H](O)[C@H](C)C[C@H]1C(=O)O.
What is the InChIKey of (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is JHSRSEOMALBHGQ-HOTMZDKISA-N. The full InChI is InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15)/t6-,7-,8+,9-,10-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
(1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163190290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).