trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid

C15H24O12 — CID 134536605

IUPACtrans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid
SMILESO=C(OCOC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1)C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C15H24O12/c16-6-1-14(25,2-7(17)10(6)20)13(24)26-5-27-15(12(22)23)3-8(18)11(21)9(19)4-15/h6-11,16-21,25H,1-5H2,(H,22,23)/t6-,7-,8-,9-,10?,11?,14?,15?/m1/s1
InChIKeyZNDGLMHBXSDNPL-OFLYDILVSA-N
MW396.35 g/mol
LogP-4.19
Rot. Bonds5

About trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid

trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid (PubChem CID 134536605) has the molecular formula C15H24O12 and a molecular weight of 396.35 g/mol. Its IUPAC name is trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid
PubChem CID134536605
Molecular FormulaC15H24O12
Molecular Weight396.35 g/mol
Exact Mass396.13
IUPAC Nametrans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid
SMILESO=C(OCOC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1)C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C15H24O12/c16-6-1-14(25,2-7(17)10(6)20)13(24)26-5-27-15(12(22)23)3-8(18)11(21)9(19)4-15/h6-11,16-21,25H,1-5H2,(H,22,23)/t6-,7-,8-,9-,10?,11?,14?,15?/m1/s1
InChIKeyZNDGLMHBXSDNPL-OFLYDILVSA-N
XLogP-4.19
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500396.35
LogP ≤ 5-4.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 1268037
trans-(3R,5R)-3,4,5-trihydroxy-1-methoxycyclohexane-1-carboxylic acid
CID 130981169
trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid
CID 134482598
sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 24837051
trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 11361935
trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 11248935
[(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron
CID 162471969
(1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 70020564
2,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 18504511
1-ethoxy-3-methylcyclobutane-1-carboxylic acid
CID 103565777
methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 10314275
trans-(3R,5R)-3,4,5-trihydroxy-1-[[3-[4-[(E)-prop-1-enyl]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid
CID 11773900

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid (CID 134536605) is trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid is O=C(OCOC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1)C1(O)C[C@@H](O)C(O)[C@H](O)C1.
What is the InChIKey of trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid?
The InChIKey is ZNDGLMHBXSDNPL-OFLYDILVSA-N. The full InChI is InChI=1S/C15H24O12/c16-6-1-14(25,2-7(17)10(6)20)13(24)26-5-27-15(12(22)23)3-8(18)11(21)9(19)4-15/h6-11,16-21,25H,1-5H2,(H,22,23)/t6-,7-,8-,9-,10?,11?,14?,15?/m1/s1.
What are the key properties of trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid?
trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid has a molecular weight of 396.35 g/mol, XLogP of -4.19, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134536605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).