[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C45H64O20 — CID 88981222

IUPAC[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)cc2)cc1
InChIInChI=1S/C45H64O20/c1-39(2,29-9-13-31(14-10-29)64-37(58)44(7,25-60-33(54)40(3,17-46)18-47)26-61-34(55)41(4,19-48)20-49)30-11-15-32(16-12-30)65-38(59)45(8,27-62-35(56)42(5,21-50)22-51)28-63-36(57)43(6,23-52)24-53/h9-16,46-53H,17-28H2,1-8H3
InChIKeyVAHBRJYUZMXDAH-UHFFFAOYSA-N
MW924.99 g/mol
LogP-0.03
Rot. Bonds26

About [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 88981222) has the molecular formula C45H64O20 and a molecular weight of 924.99 g/mol. Its IUPAC name is [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID88981222
Molecular FormulaC45H64O20
Molecular Weight924.99 g/mol
Exact Mass924.40
IUPAC Name[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)cc2)cc1
InChIInChI=1S/C45H64O20/c1-39(2,29-9-13-31(14-10-29)64-37(58)44(7,25-60-33(54)40(3,17-46)18-47)26-61-34(55)41(4,19-48)20-49)30-11-15-32(16-12-30)65-38(59)45(8,27-62-35(56)42(5,21-50)22-51)28-63-36(57)43(6,23-52)24-53/h9-16,46-53H,17-28H2,1-8H3
InChIKeyVAHBRJYUZMXDAH-UHFFFAOYSA-N
XLogP-0.03
TPSA319.64 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.99
LogP ≤ 5-0.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate with MolForge

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Related Compounds

[3-[2-[4-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]phenoxy]ethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 102257747
[1-[4-[1,1-bis[4-[2,2-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]propanoyloxy]phenyl]ethyl]phenoxy]-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-1-oxopropan-2-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 102348472
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
[4-[(E)-2-[3,5-bis[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy]phenyl]ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305888
[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 118043540
[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 86305893
[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 70129293
[3-[3-[2-[2-[3-[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]-2,2-bis[2-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxymethyl]propoxy]ethoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 71310496
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The IUPAC name of [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 88981222) is [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.
What is the SMILES notation for [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The canonical SMILES for [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)cc2)cc1.
What is the InChIKey of [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The InChIKey is VAHBRJYUZMXDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64O20/c1-39(2,29-9-13-31(14-10-29)64-37(58)44(7,25-60-33(54)40(3,17-46)18-47)26-61-34(55)41(4,19-48)20-49)30-11-15-32(16-12-30)65-38(59)45(8,27-62-35(56)42(5,21-50)22-51)28-63-36(57)43(6,23-52)24-53/h9-16,46-53H,17-28H2,1-8H3.
What are the key properties of [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
[3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 924.99 g/mol, XLogP of -0.03, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyphenyl]propan-2-yl]phenoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 88981222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).