bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate

C54H66O16 — CID 3017781

IUPACbis[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)COC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H66O16/c1-7-49(59)67-33-41(55)29-63-45-21-13-37(14-22-45)53(3,4)39-17-25-47(26-18-39)65-31-43(57)35-69-51(61)11-9-10-12-52(62)70-36-44(58)32-66-48-27-19-40(20-28-48)54(5,6)38-15-23-46(24-16-38)64-30-42(56)34-68-50(60)8-2/h7-8,13-28,41-44,55-58H,1-2,9-12,29-36H2,3-6H3
InChIKeyCRSDIJCTUSMXNU-UHFFFAOYSA-N
MW971.11 g/mol
LogP6.10
Rot. Bonds31

About bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate

bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate (PubChem CID 3017781) has the molecular formula C54H66O16 and a molecular weight of 971.11 g/mol. Its IUPAC name is bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate.

Molecular Properties

Compound Namebis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate
PubChem CID3017781
Molecular FormulaC54H66O16
Molecular Weight971.11 g/mol
Exact Mass970.44
IUPAC Namebis[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)COC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H66O16/c1-7-49(59)67-33-41(55)29-63-45-21-13-37(14-22-45)53(3,4)39-17-25-47(26-18-39)65-31-43(57)35-69-51(61)11-9-10-12-52(62)70-36-44(58)32-66-48-27-19-40(20-28-48)54(5,6)38-15-23-46(24-16-38)64-30-42(56)34-68-50(60)8-2/h7-8,13-28,41-44,55-58H,1-2,9-12,29-36H2,3-6H3
InChIKeyCRSDIJCTUSMXNU-UHFFFAOYSA-N
XLogP6.10
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.11
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate?
The IUPAC name of bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate (CID 3017781) is bis[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 bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate?
The canonical SMILES for bis[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)COC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate?
The InChIKey is CRSDIJCTUSMXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66O16/c1-7-49(59)67-33-41(55)29-63-45-21-13-37(14-22-45)53(3,4)39-17-25-47(26-18-39)65-31-43(57)35-69-51(61)11-9-10-12-52(62)70-36-44(58)32-66-48-27-19-40(20-28-48)54(5,6)38-15-23-46(24-16-38)64-30-42(56)34-68-50(60)8-2/h7-8,13-28,41-44,55-58H,1-2,9-12,29-36H2,3-6H3.
What are the key properties of bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate?
bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate has a molecular weight of 971.11 g/mol, XLogP of 6.10, 31 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] hexanedioate is sourced from PubChem (CID 3017781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).