4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

C30H32O10 — CID 10370367

IUPAC4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C
InChIInChI=1S/C30H32O10/c1-12-10-19(31)17(6)25(32)22(12)29(35)39-20-11-21(37-8)23(14(3)13(20)2)30(36)40-26-16(5)15(4)24(28(33)34)27(38-9)18(26)7/h10-11,31-32H,1-9H3,(H,33,34)
InChIKeyGMGUUHJTCVMSIG-UHFFFAOYSA-N
MW552.58 g/mol
LogP5.41
Rot. Bonds7

About 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 10370367) has the molecular formula C30H32O10 and a molecular weight of 552.58 g/mol. Its IUPAC name is 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
PubChem CID10370367
Molecular FormulaC30H32O10
Molecular Weight552.58 g/mol
Exact Mass552.20
IUPAC Name4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C
InChIInChI=1S/C30H32O10/c1-12-10-19(31)17(6)25(32)22(12)29(35)39-20-11-21(37-8)23(14(3)13(20)2)30(36)40-26-16(5)15(4)24(28(33)34)27(38-9)18(26)7/h10-11,31-32H,1-9H3,(H,33,34)
InChIKeyGMGUUHJTCVMSIG-UHFFFAOYSA-N
XLogP5.41
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The IUPAC name of 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (CID 10370367) is 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.
What is the SMILES notation for 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The canonical SMILES for 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is COc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C.
What is the InChIKey of 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The InChIKey is GMGUUHJTCVMSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O10/c1-12-10-19(31)17(6)25(32)22(12)29(35)39-20-11-21(37-8)23(14(3)13(20)2)30(36)40-26-16(5)15(4)24(28(33)34)27(38-9)18(26)7/h10-11,31-32H,1-9H3,(H,33,34).
What are the key properties of 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 552.58 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-6-methoxy-2,3-dimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 10370367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).