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

C7H12O7 — CID 156612513

IUPACtrans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1O
InChIInChI=1S/C7H12O7/c8-2-1-7(14,6(12)13)5(11)4(10)3(2)9/h2-5,8-11,14H,1H2,(H,12,13)/t2-,3?,4-,5?,7?/m1/s1
InChIKeyOLBQNCISLUABGO-UUFYDXMUSA-N
MW208.17 g/mol
LogP-3.35
Rot. Bonds1

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

trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid (PubChem CID 156612513) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid
PubChem CID156612513
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Nametrans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1O
InChIInChI=1S/C7H12O7/c8-2-1-7(14,6(12)13)5(11)4(10)3(2)9/h2-5,8-11,14H,1H2,(H,12,13)/t2-,3?,4-,5?,7?/m1/s1
InChIKeyOLBQNCISLUABGO-UUFYDXMUSA-N
XLogP-3.35
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 ≤ 5-3.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid (CID 156612513) is trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid is O=C(O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1O.
What is the InChIKey of trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid?
The InChIKey is OLBQNCISLUABGO-UUFYDXMUSA-N. The full InChI is InChI=1S/C7H12O7/c8-2-1-7(14,6(12)13)5(11)4(10)3(2)9/h2-5,8-11,14H,1H2,(H,12,13)/t2-,3?,4-,5?,7?/m1/s1.
What are the key properties of trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid?
trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid has a molecular weight of 208.17 g/mol, XLogP of -3.35, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 156612513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).