4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid

C39H40O13 — CID 177152786

IUPAC4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid
SMILESCCc1c(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(OC)c(C(=O)O)c(C)c3C)c(O)c2C)c(O)c(C)c1OC(=O)C1C(C)=CC(=O)C=C1OC
InChIInChI=1S/C39H40O13/c1-11-24-20(6)32(34(42)22(8)35(24)52-37(45)29-16(2)12-23(40)14-27(29)48-9)39(47)50-25-13-17(3)30(33(41)21(25)7)38(46)51-26-15-28(49-10)31(36(43)44)19(5)18(26)4/h12-15,29,41-42H,11H2,1-10H3,(H,43,44)
InChIKeyLKDHCMOSGJTGIE-UHFFFAOYSA-N
MW716.74 g/mol
LogP6.24
Rot. Bonds10

About 4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid

4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid (PubChem CID 177152786) has the molecular formula C39H40O13 and a molecular weight of 716.74 g/mol. Its IUPAC name is 4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid
PubChem CID177152786
Molecular FormulaC39H40O13
Molecular Weight716.74 g/mol
Exact Mass716.25
IUPAC Name4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid
SMILESCCc1c(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(OC)c(C(=O)O)c(C)c3C)c(O)c2C)c(O)c(C)c1OC(=O)C1C(C)=CC(=O)C=C1OC
InChIInChI=1S/C39H40O13/c1-11-24-20(6)32(34(42)22(8)35(24)52-37(45)29-16(2)12-23(40)14-27(29)48-9)39(47)50-25-13-17(3)30(33(41)21(25)7)38(46)51-26-15-28(49-10)31(36(43)44)19(5)18(26)4/h12-15,29,41-42H,11H2,1-10H3,(H,43,44)
InChIKeyLKDHCMOSGJTGIE-UHFFFAOYSA-N
XLogP6.24
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.74
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid?
The IUPAC name of 4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid (CID 177152786) is 4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid.
What is the SMILES notation for 4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid?
The canonical SMILES for 4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid is CCc1c(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(OC)c(C(=O)O)c(C)c3C)c(O)c2C)c(O)c(C)c1OC(=O)C1C(C)=CC(=O)C=C1OC.
What is the InChIKey of 4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid?
The InChIKey is LKDHCMOSGJTGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O13/c1-11-24-20(6)32(34(42)22(8)35(24)52-37(45)29-16(2)12-23(40)14-27(29)48-9)39(47)50-25-13-17(3)30(33(41)21(25)7)38(46)51-26-15-28(49-10)31(36(43)44)19(5)18(26)4/h12-15,29,41-42H,11H2,1-10H3,(H,43,44).
What are the key properties of 4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid?
4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid has a molecular weight of 716.74 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-ethyl-2-hydroxy-4-(2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid is sourced from PubChem (CID 177152786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).