(1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid

C8H14O5 — CID 138857401

IUPAC(1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid
SMILESC[C@@]1(O)C[C@@H](C(=O)O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O5/c1-8(13)3-4(7(11)12)2-5(9)6(8)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6-,8+/m0/s1
InChIKeyOFMSIUGUPGSXKY-SKHQTKALSA-N
MW190.19 g/mol
LogP-1.05
Rot. Bonds1

About (1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid

(1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid (PubChem CID 138857401) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid
PubChem CID138857401
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid
SMILESC[C@@]1(O)C[C@@H](C(=O)O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O5/c1-8(13)3-4(7(11)12)2-5(9)6(8)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6-,8+/m0/s1
InChIKeyOFMSIUGUPGSXKY-SKHQTKALSA-N
XLogP-1.05
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid (CID 138857401) is (1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid is C[C@@]1(O)C[C@@H](C(=O)O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is OFMSIUGUPGSXKY-SKHQTKALSA-N. The full InChI is InChI=1S/C8H14O5/c1-8(13)3-4(7(11)12)2-5(9)6(8)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6-,8+/m0/s1.
What are the key properties of (1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid?
(1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 190.19 g/mol, XLogP of -1.05, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R)-3,4,5-trihydroxy-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 138857401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).