[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

C59H78O30 — CID 102348472

IUPAC[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
SMILESCC(CO)(CO)C(=O)OC(C)(OC(=O)C(C)(CO)CO)C(=O)Oc1ccc(C(C)(c2ccc(OC(=O)C(C)(OC(=O)C(C)(CO)CO)OC(=O)C(C)(CO)CO)cc2)c2ccc(OC(=O)C(C)(OC(=O)C(C)(CO)CO)OC(=O)C(C)(CO)CO)cc2)cc1
InChIInChI=1S/C59H78O30/c1-50(23-60,24-61)41(72)84-57(8,85-42(73)51(2,25-62)26-63)47(78)81-38-17-11-35(12-18-38)56(7,36-13-19-39(20-14-36)82-48(79)58(9,86-43(74)52(3,27-64)28-65)87-44(75)53(4,29-66)30-67)37-15-21-40(22-16-37)83-49(80)59(10,88-45(76)54(5,31-68)32-69)89-46(77)55(6,33-70)34-71/h11-22,60-71H,23-34H2,1-10H3
InChIKeyXXLVFFREYSCITO-UHFFFAOYSA-N
MW1267.24 g/mol
LogP-1.89
Rot. Bonds33

About [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

[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 (PubChem CID 102348472) has the molecular formula C59H78O30 and a molecular weight of 1267.24 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID102348472
Molecular FormulaC59H78O30
Molecular Weight1267.24 g/mol
Exact Mass1266.46
IUPAC Name[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
SMILESCC(CO)(CO)C(=O)OC(C)(OC(=O)C(C)(CO)CO)C(=O)Oc1ccc(C(C)(c2ccc(OC(=O)C(C)(OC(=O)C(C)(CO)CO)OC(=O)C(C)(CO)CO)cc2)c2ccc(OC(=O)C(C)(OC(=O)C(C)(CO)CO)OC(=O)C(C)(CO)CO)cc2)cc1
InChIInChI=1S/C59H78O30/c1-50(23-60,24-61)41(72)84-57(8,85-42(73)51(2,25-62)26-63)47(78)81-38-17-11-35(12-18-38)56(7,36-13-19-39(20-14-36)82-48(79)58(9,86-43(74)52(3,27-64)28-65)87-44(75)53(4,29-66)30-67)37-15-21-40(22-16-37)83-49(80)59(10,88-45(76)54(5,31-68)32-69)89-46(77)55(6,33-70)34-71/h11-22,60-71H,23-34H2,1-10H3
InChIKeyXXLVFFREYSCITO-UHFFFAOYSA-N
XLogP-1.89
TPSA479.46 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds33
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.24
LogP ≤ 5-1.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
[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-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
bis(4-tert-butylphenyl) propanedioate
CID 56991121
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate
CID 101465913
[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] acetate
CID 59036912
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 71672718
[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate
CID 175284229
[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
CID 87221824
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(CO)(CO)C(=O)OC(C)(OC(=O)C(C)(CO)CO)C(=O)Oc1ccc(C(C)(c2ccc(OC(=O)C(C)(OC(=O)C(C)(CO)CO)OC(=O)C(C)(CO)CO)cc2)c2ccc(OC(=O)C(C)(OC(=O)C(C)(CO)CO)OC(=O)C(C)(CO)CO)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is XXLVFFREYSCITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H78O30/c1-50(23-60,24-61)41(72)84-57(8,85-42(73)51(2,25-62)26-63)47(78)81-38-17-11-35(12-18-38)56(7,36-13-19-39(20-14-36)82-48(79)58(9,86-43(74)52(3,27-64)28-65)87-44(75)53(4,29-66)30-67)37-15-21-40(22-16-37)83-49(80)59(10,88-45(76)54(5,31-68)32-69)89-46(77)55(6,33-70)34-71/h11-22,60-71H,23-34H2,1-10H3.
What are the key properties of [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?
[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 has a molecular weight of 1267.24 g/mol, XLogP of -1.89, 33 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 102348472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).