7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate

C51H72O18 — CID 102429485

IUPAC7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate
SMILESC=C(CCCCC(=O)OCc1cc(COC(=O)CCCCC(=C)C(=O)OCC2(C)COCOC2)cc(COC(=O)CCCCC(=C)C(=O)OCC2(C)COCOC2)c1)C(=O)OCC1(C)COCOC1
InChIInChI=1S/C51H72O18/c1-37(46(55)67-31-49(4)25-58-34-59-26-49)13-7-10-16-43(52)64-22-40-19-41(23-65-44(53)17-11-8-14-38(2)47(56)68-32-50(5)27-60-35-61-28-50)21-42(20-40)24-66-45(54)18-12-9-15-39(3)48(57)69-33-51(6)29-62-36-63-30-51/h19-21H,1-3,7-18,22-36H2,4-6H3
InChIKeyJSUFNFSCTUYIAD-UHFFFAOYSA-N
MW973.12 g/mol
LogP6.83
Rot. Bonds30

About 7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate

7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate (PubChem CID 102429485) has the molecular formula C51H72O18 and a molecular weight of 973.12 g/mol. Its IUPAC name is 7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate.

Molecular Properties

Compound Name7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate
PubChem CID102429485
Molecular FormulaC51H72O18
Molecular Weight973.12 g/mol
Exact Mass972.47
IUPAC Name7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate
SMILESC=C(CCCCC(=O)OCc1cc(COC(=O)CCCCC(=C)C(=O)OCC2(C)COCOC2)cc(COC(=O)CCCCC(=C)C(=O)OCC2(C)COCOC2)c1)C(=O)OCC1(C)COCOC1
InChIInChI=1S/C51H72O18/c1-37(46(55)67-31-49(4)25-58-34-59-26-49)13-7-10-16-43(52)64-22-40-19-41(23-65-44(53)17-11-8-14-38(2)47(56)68-32-50(5)27-60-35-61-28-50)21-42(20-40)24-66-45(54)18-12-9-15-39(3)48(57)69-33-51(6)29-62-36-63-30-51/h19-21H,1-3,7-18,22-36H2,4-6H3
InChIKeyJSUFNFSCTUYIAD-UHFFFAOYSA-N
XLogP6.83
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.12
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate?
The IUPAC name of 7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate (CID 102429485) is 7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate.
What is the SMILES notation for 7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate?
The canonical SMILES for 7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate is C=C(CCCCC(=O)OCc1cc(COC(=O)CCCCC(=C)C(=O)OCC2(C)COCOC2)cc(COC(=O)CCCCC(=C)C(=O)OCC2(C)COCOC2)c1)C(=O)OCC1(C)COCOC1.
What is the InChIKey of 7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate?
The InChIKey is JSUFNFSCTUYIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72O18/c1-37(46(55)67-31-49(4)25-58-34-59-26-49)13-7-10-16-43(52)64-22-40-19-41(23-65-44(53)17-11-8-14-38(2)47(56)68-32-50(5)27-60-35-61-28-50)21-42(20-40)24-66-45(54)18-12-9-15-39(3)48(57)69-33-51(6)29-62-36-63-30-51/h19-21H,1-3,7-18,22-36H2,4-6H3.
What are the key properties of 7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate?
7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate has a molecular weight of 973.12 g/mol, XLogP of 6.83, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[[3,5-bis[6-[(5-methyl-1,3-dioxan-5-yl)methoxycarbonyl]hept-6-enoyloxymethyl]phenyl]methyl] 1-O-[(5-methyl-1,3-dioxan-5-yl)methyl] 2-methylideneheptanedioate is sourced from PubChem (CID 102429485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).