[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate

C25H22O10 — CID 10096758

IUPAC[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc1O
InChIInChI=1S/C25H22O10/c1-11-5-14(26)8-17(27)21(11)24(31)34-16-7-13(3)22(19(29)10-16)25(32)35-15-6-12(2)20(18(28)9-15)23(30)33-4/h5-10,26-29H,1-4H3
InChIKeyOFJNYUNWWLLTKC-UHFFFAOYSA-N
MW482.44 g/mol
LogP3.66
Rot. Bonds5

About [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate

[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate (PubChem CID 10096758) has the molecular formula C25H22O10 and a molecular weight of 482.44 g/mol. Its IUPAC name is [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Name[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
PubChem CID10096758
Molecular FormulaC25H22O10
Molecular Weight482.44 g/mol
Exact Mass482.12
IUPAC Name[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc1O
InChIInChI=1S/C25H22O10/c1-11-5-14(26)8-17(27)21(11)24(31)34-16-7-13(3)22(19(29)10-16)25(32)35-15-6-12(2)20(18(28)9-15)23(30)33-4/h5-10,26-29H,1-4H3
InChIKeyOFJNYUNWWLLTKC-UHFFFAOYSA-N
XLogP3.66
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate with MolForge

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Related Compounds

(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-6-hydroxy-2-methylbenzoic acid
CID 162888567
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
CID 14408151
(2R)-2-[[2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoyl]amino]propanoic acid
CID 25243663
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
CID 10571428
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
bis(2,4-dihydroxy-6-methylphenyl)methanone
CID 23364960
2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid
CID 10099481
[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate
CID 162848663
4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
CID 139590469
[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
CID 102227582

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate (CID 10096758) is [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate is COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc1O.
What is the InChIKey of [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is OFJNYUNWWLLTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O10/c1-11-5-14(26)8-17(27)21(11)24(31)34-16-7-13(3)22(19(29)10-16)25(32)35-15-6-12(2)20(18(28)9-15)23(30)33-4/h5-10,26-29H,1-4H3.
What are the key properties of [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate?
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 482.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 10096758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).