[(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron

C14H20FeO12 — CID 162471969

IUPAC[(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron
SMILESO=C(OOC(=O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1=[Fe])C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C14H20O12.Fe/c15-5-1-13(23,2-6(16)9(5)19)11(21)25-26-12(22)14(24)3-7(17)10(20)8(18)4-14;/h5-10,15-20,23-24H,1-3H2;/t5-,6-,7-,8+,9?,10?,13?,14?;/m1./s1
InChIKeyMTYYTAXIBQFTJZ-GLSYYPIUSA-N
MW436.15 g/mol
LogP-5.47
Rot. Bonds2

About [(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron

[(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron (PubChem CID 162471969) has the molecular formula C14H20FeO12 and a molecular weight of 436.15 g/mol. Its IUPAC name is [(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron.

Molecular Properties

Compound Name[(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron
PubChem CID162471969
Molecular FormulaC14H20FeO12
Molecular Weight436.15 g/mol
Exact Mass436.03
IUPAC Name[(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron
SMILESO=C(OOC(=O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1=[Fe])C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C14H20O12.Fe/c15-5-1-13(23,2-6(16)9(5)19)11(21)25-26-12(22)14(24)3-7(17)10(20)8(18)4-14;/h5-10,15-20,23-24H,1-3H2;/t5-,6-,7-,8+,9?,10?,13?,14?;/m1./s1
InChIKeyMTYYTAXIBQFTJZ-GLSYYPIUSA-N
XLogP-5.47
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.15
LogP ≤ 5-5.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 1268037
sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 24837051
methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
CID 23573298
trans-(3R,5R)-3,4,5-trihydroxy-1-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxymethoxy]cyclohexane-1-carboxylic acid
CID 134536605
(3R)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 167095046
trans-(3R,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylic acid
CID 156612513
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
trans-(5,8-dioxoanthracen-2-yl)methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 11361935
(1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 70020564
methyl (1S,3S,4R,5R)-3-(2-dimethoxyphosphorylethyl)-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 10314275
(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158041
(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158038

Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron?
The IUPAC name of [(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron (CID 162471969) is [(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron.
What is the SMILES notation for [(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron?
The canonical SMILES for [(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron is O=C(OOC(=O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1=[Fe])C1(O)C[C@@H](O)C(O)[C@H](O)C1.
What is the InChIKey of [(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron?
The InChIKey is MTYYTAXIBQFTJZ-GLSYYPIUSA-N. The full InChI is InChI=1S/C14H20O12.Fe/c15-5-1-13(23,2-6(16)9(5)19)11(21)25-26-12(22)14(24)3-7(17)10(20)8(18)4-14;/h5-10,15-20,23-24H,1-3H2;/t5-,6-,7-,8+,9?,10?,13?,14?;/m1./s1.
What are the key properties of [(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron?
[(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron has a molecular weight of 436.15 g/mol, XLogP of -5.47, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R)-2,4,5,6-tetrahydroxy-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]peroxycarbonylcyclohexylidene]iron is sourced from PubChem (CID 162471969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).