1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate

C72H86O19 — CID 86060780

IUPAC1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)CCCCC(=O)OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)COc5ccc(C(C)(C)c6ccc(OCC(O)COC(=O)C=C)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C72H86O19/c1-9-66(78)88-45-56(74)41-84-62-31-19-51(20-32-62)70(3,4)49-15-27-60(28-16-49)82-39-55(73)40-83-61-29-17-50(18-30-61)71(5,6)53-23-35-64(36-24-53)86-43-58(76)47-90-68(80)13-11-12-14-69(81)91-48-59(77)44-87-65-37-25-54(26-38-65)72(7,8)52-21-33-63(34-22-52)85-42-57(75)46-89-67(79)10-2/h9-10,15-38,55-59,73-77H,1-2,11-14,39-48H2,3-8H3
InChIKeyYDJLWJUFIOMIKH-UHFFFAOYSA-N
MW1255.46 g/mol
LogP9.25
Rot. Bonds39

About 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate

1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate (PubChem CID 86060780) has the molecular formula C72H86O19 and a molecular weight of 1255.46 g/mol. Its IUPAC name is 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate.

Molecular Properties

Compound Name1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate
PubChem CID86060780
Molecular FormulaC72H86O19
Molecular Weight1255.46 g/mol
Exact Mass1254.58
IUPAC Name1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)CCCCC(=O)OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)COc5ccc(C(C)(C)c6ccc(OCC(O)COC(=O)C=C)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C72H86O19/c1-9-66(78)88-45-56(74)41-84-62-31-19-51(20-32-62)70(3,4)49-15-27-60(28-16-49)82-39-55(73)40-83-61-29-17-50(18-30-61)71(5,6)53-23-35-64(36-24-53)86-43-58(76)47-90-68(80)13-11-12-14-69(81)91-48-59(77)44-87-65-37-25-54(26-38-65)72(7,8)52-21-33-63(34-22-52)85-42-57(75)46-89-67(79)10-2/h9-10,15-38,55-59,73-77H,1-2,11-14,39-48H2,3-8H3
InChIKeyYDJLWJUFIOMIKH-UHFFFAOYSA-N
XLogP9.25
TPSA261.73 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.46
LogP ≤ 59.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate?
The IUPAC name of 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate (CID 86060780) is 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate.
What is the SMILES notation for 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate?
The canonical SMILES for 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate is C=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)CCCCC(=O)OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)COc5ccc(C(C)(C)c6ccc(OCC(O)COC(=O)C=C)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate?
The InChIKey is YDJLWJUFIOMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H86O19/c1-9-66(78)88-45-56(74)41-84-62-31-19-51(20-32-62)70(3,4)49-15-27-60(28-16-49)82-39-55(73)40-83-61-29-17-50(18-30-61)71(5,6)53-23-35-64(36-24-53)86-43-58(76)47-90-68(80)13-11-12-14-69(81)91-48-59(77)44-87-65-37-25-54(26-38-65)72(7,8)52-21-33-63(34-22-52)85-42-57(75)46-89-67(79)10-2/h9-10,15-38,55-59,73-77H,1-2,11-14,39-48H2,3-8H3.
What are the key properties of 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate?
1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate has a molecular weight of 1255.46 g/mol, XLogP of 9.25, 39 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 6-O-[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate is sourced from PubChem (CID 86060780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).