5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid

C33H38O22 — CID 178076206

IUPAC5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid
SMILESO=C(O)C1CCC(C(=O)OC(=O)C2CCC(C(=O)O)C(C(=O)O)CC2C(=O)OC(=O)C2CCC(C(=O)O)C(C(=O)O)CC2C(=O)O)C(C(=O)O)CC1C(=O)O
InChIInChI=1S/C33H38O22/c34-22(35)10-1-4-13(19(28(46)47)7-16(10)25(40)41)30(50)54-32(52)15-6-3-12(24(38)39)18(27(44)45)9-21(15)33(53)55-31(51)14-5-2-11(23(36)37)17(26(42)43)8-20(14)29(48)49/h10-21H,1-9H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyGVUIDHPDJBAMNO-UHFFFAOYSA-N
MW786.64 g/mol
LogP-0.25
Rot. Bonds12

About 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid

5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid (PubChem CID 178076206) has the molecular formula C33H38O22 and a molecular weight of 786.64 g/mol. Its IUPAC name is 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid
PubChem CID178076206
Molecular FormulaC33H38O22
Molecular Weight786.64 g/mol
Exact Mass786.19
IUPAC Name5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid
SMILESO=C(O)C1CCC(C(=O)OC(=O)C2CCC(C(=O)O)C(C(=O)O)CC2C(=O)OC(=O)C2CCC(C(=O)O)C(C(=O)O)CC2C(=O)O)C(C(=O)O)CC1C(=O)O
InChIInChI=1S/C33H38O22/c34-22(35)10-1-4-13(19(28(46)47)7-16(10)25(40)41)30(50)54-32(52)15-6-3-12(24(38)39)18(27(44)45)9-21(15)33(53)55-31(51)14-5-2-11(23(36)37)17(26(42)43)8-20(14)29(48)49/h10-21H,1-9H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyGVUIDHPDJBAMNO-UHFFFAOYSA-N
XLogP-0.25
TPSA385.14 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.64
LogP ≤ 5-0.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid with MolForge

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Related Compounds

(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 155369817
4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
CID 23443945
cis-[(1R,2R)-2-methylcyclopropanecarbonyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 124835796
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid
CID 7500869
2-sulfanyloxycarbonylcyclohexane-1-carboxylic acid
CID 150374950
2-phosphanyloxycarbonylcyclohexane-1-carboxylic acid
CID 126683048
4-aminocyclohexane-1,2-dicarboxylic acid
CID 22559921

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid?
The IUPAC name of 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid (CID 178076206) is 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid is O=C(O)C1CCC(C(=O)OC(=O)C2CCC(C(=O)O)C(C(=O)O)CC2C(=O)OC(=O)C2CCC(C(=O)O)C(C(=O)O)CC2C(=O)O)C(C(=O)O)CC1C(=O)O.
What is the InChIKey of 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid?
The InChIKey is GVUIDHPDJBAMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O22/c34-22(35)10-1-4-13(19(28(46)47)7-16(10)25(40)41)30(50)54-32(52)15-6-3-12(24(38)39)18(27(44)45)9-21(15)33(53)55-31(51)14-5-2-11(23(36)37)17(26(42)43)8-20(14)29(48)49/h10-21H,1-9H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid?
5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid has a molecular weight of 786.64 g/mol, XLogP of -0.25, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-dicarboxy-2-(2,4,5-tricarboxycycloheptanecarbonyl)oxycarbonylcycloheptanecarbonyl]oxycarbonylcycloheptane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 178076206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).