(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid

C10H18O8 — CID 58633227

IUPAC(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](C(O)C(O)CO)C1
InChIInChI=1S/C10H18O8/c11-3-6(13)8(15)4-1-10(18,9(16)17)2-5(12)7(4)14/h4-8,11-15,18H,1-3H2,(H,16,17)/t4-,5-,6?,7-,8?,10+/m1/s1
InChIKeyREDQFYIJXMVGRC-OOBAKZDLSA-N
MW266.25 g/mol
LogP-3.35
Rot. Bonds4

About (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid (PubChem CID 58633227) has the molecular formula C10H18O8 and a molecular weight of 266.25 g/mol. Its IUPAC name is (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid
PubChem CID58633227
Molecular FormulaC10H18O8
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](C(O)C(O)CO)C1
InChIInChI=1S/C10H18O8/c11-3-6(13)8(15)4-1-10(18,9(16)17)2-5(12)7(4)14/h4-8,11-15,18H,1-3H2,(H,16,17)/t4-,5-,6?,7-,8?,10+/m1/s1
InChIKeyREDQFYIJXMVGRC-OOBAKZDLSA-N
XLogP-3.35
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.25
LogP ≤ 5-3.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid (CID 58633227) is (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid is O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](C(O)C(O)CO)C1.
What is the InChIKey of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid?
The InChIKey is REDQFYIJXMVGRC-OOBAKZDLSA-N. The full InChI is InChI=1S/C10H18O8/c11-3-6(13)8(15)4-1-10(18,9(16)17)2-5(12)7(4)14/h4-8,11-15,18H,1-3H2,(H,16,17)/t4-,5-,6?,7-,8?,10+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid?
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of -3.35, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(1,2,3-trihydroxypropyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58633227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).