(2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid

C7H12O7 — CID 164607206

IUPAC(2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,8-12H,(H,13,14)/t1?,2-,3-,4+,5+,6?/m1/s1
InChIKeyFMRFYBAGJDOHAJ-XDYCNCSVSA-N
MW208.17 g/mol
LogP-3.49
Rot. Bonds1

About (2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid

(2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid (PubChem CID 164607206) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is (2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid
PubChem CID164607206
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name(2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,8-12H,(H,13,14)/t1?,2-,3-,4+,5+,6?/m1/s1
InChIKeyFMRFYBAGJDOHAJ-XDYCNCSVSA-N
XLogP-3.49
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500208.17
LogP ≤ 5-3.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid (CID 164607206) is (2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid is O=C(O)C1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid?
The InChIKey is FMRFYBAGJDOHAJ-XDYCNCSVSA-N. The full InChI is InChI=1S/C7H12O7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,8-12H,(H,13,14)/t1?,2-,3-,4+,5+,6?/m1/s1.
What are the key properties of (2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid?
(2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid has a molecular weight of 208.17 g/mol, XLogP of -3.49, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 164607206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).