(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid

C28H34O10 — CID 154700147

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C28H34O10/c1-14-15(2)22(31)20(16(3)21(14)30)18(17-10-6-4-7-11-17)12-8-5-9-13-19(29)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h4,6-7,10-11,18,23-26,28,32-34H,5,8-9,12-13H2,1-3H3,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1
InChIKeyZQJLOFNRURZAIC-XUCPCBLWSA-N
MW530.57 g/mol
LogP1.96
Rot. Bonds10

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid (PubChem CID 154700147) has the molecular formula C28H34O10 and a molecular weight of 530.57 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid
PubChem CID154700147
Molecular FormulaC28H34O10
Molecular Weight530.57 g/mol
Exact Mass530.22
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2)=C(C)C1=O
InChIInChI=1S/C28H34O10/c1-14-15(2)22(31)20(16(3)21(14)30)18(17-10-6-4-7-11-17)12-8-5-9-13-19(29)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h4,6-7,10-11,18,23-26,28,32-34H,5,8-9,12-13H2,1-3H3,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1
InChIKeyZQJLOFNRURZAIC-XUCPCBLWSA-N
XLogP1.96
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid (CID 154700147) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid is CC1=C(C)C(=O)C(C(CCCCCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2)=C(C)C1=O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid?
The InChIKey is ZQJLOFNRURZAIC-XUCPCBLWSA-N. The full InChI is InChI=1S/C28H34O10/c1-14-15(2)22(31)20(16(3)21(14)30)18(17-10-6-4-7-11-17)12-8-5-9-13-19(29)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h4,6-7,10-11,18,23-26,28,32-34H,5,8-9,12-13H2,1-3H3,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid has a molecular weight of 530.57 g/mol, XLogP of 1.96, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 154700147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).