hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate

C46H74O10 — CID 10898067

IUPAChexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCCCCCCCC)cc(O)c(O)c1O
InChIInChI=1S/C46H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-55-45(53)35-33-37(47)41(49)43(51)39(35)40-36(34-38(48)42(50)44(40)52)46(54)56-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,47-52H,3-32H2,1-2H3
InChIKeyOXUPHKLXOIYSCT-UHFFFAOYSA-N
MW787.09 g/mol
LogP12.86
Rot. Bonds33

About hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate

hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate (PubChem CID 10898067) has the molecular formula C46H74O10 and a molecular weight of 787.09 g/mol. Its IUPAC name is hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namehexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
PubChem CID10898067
Molecular FormulaC46H74O10
Molecular Weight787.09 g/mol
Exact Mass786.53
IUPAC Namehexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCCCCCCCC)cc(O)c(O)c1O
InChIInChI=1S/C46H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-55-45(53)35-33-37(47)41(49)43(51)39(35)40-36(34-38(48)42(50)44(40)52)46(54)56-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,47-52H,3-32H2,1-2H3
InChIKeyOXUPHKLXOIYSCT-UHFFFAOYSA-N
XLogP12.86
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.09
LogP ≤ 512.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

hexadecyl 2,4,5-trihydroxybenzoate
CID 139941795
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
butyl 2,4,5-trihydroxybenzoate
CID 139941755
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
CID 135284944

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate?
The IUPAC name of hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate (CID 10898067) is hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate.
What is the SMILES notation for hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate?
The canonical SMILES for hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate is CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCCCCCCCCCCCC)cc(O)c(O)c1O.
What is the InChIKey of hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate?
The InChIKey is OXUPHKLXOIYSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-55-45(53)35-33-37(47)41(49)43(51)39(35)40-36(34-38(48)42(50)44(40)52)46(54)56-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,47-52H,3-32H2,1-2H3.
What are the key properties of hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate?
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate has a molecular weight of 787.09 g/mol, XLogP of 12.86, 33 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 10898067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).