bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate

C38H56O16 — CID 118035550

IUPACbis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate
SMILESCCC(C)CC(C)CC(C)CC(C)/C=C(C)/C=C(/CC(C)C(=O)OC1C(=O)OC(C(=O)OCOC(C)=O)C1C(=O)OCOC(C)=O)C(=O)OCOC(C)=O
InChIInChI=1S/C38H56O16/c1-11-21(2)12-22(3)13-23(4)14-24(5)15-25(6)16-30(35(43)50-18-47-27(8)39)17-26(7)34(42)53-33-31(36(44)51-19-48-28(9)40)32(54-38(33)46)37(45)52-20-49-29(10)41/h15-16,21-24,26,31-33H,11-14,17-20H2,1-10H3/b25-15+,30-16-
InChIKeyBJORQHCXPDWSPN-LKJRQPEDSA-N
MW768.85 g/mol
LogP4.65
Rot. Bonds22

About bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate

bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate (PubChem CID 118035550) has the molecular formula C38H56O16 and a molecular weight of 768.85 g/mol. Its IUPAC name is bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate
PubChem CID118035550
Molecular FormulaC38H56O16
Molecular Weight768.85 g/mol
Exact Mass768.36
IUPAC Namebis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate
SMILESCCC(C)CC(C)CC(C)CC(C)/C=C(C)/C=C(/CC(C)C(=O)OC1C(=O)OC(C(=O)OCOC(C)=O)C1C(=O)OCOC(C)=O)C(=O)OCOC(C)=O
InChIInChI=1S/C38H56O16/c1-11-21(2)12-22(3)13-23(4)14-24(5)15-25(6)16-30(35(43)50-18-47-27(8)39)17-26(7)34(42)53-33-31(36(44)51-19-48-28(9)40)32(54-38(33)46)37(45)52-20-49-29(10)41/h15-16,21-24,26,31-33H,11-14,17-20H2,1-10H3/b25-15+,30-16-
InChIKeyBJORQHCXPDWSPN-LKJRQPEDSA-N
XLogP4.65
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.85
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate?
The IUPAC name of bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate (CID 118035550) is bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate is CCC(C)CC(C)CC(C)CC(C)/C=C(C)/C=C(/CC(C)C(=O)OC1C(=O)OC(C(=O)OCOC(C)=O)C1C(=O)OCOC(C)=O)C(=O)OCOC(C)=O.
What is the InChIKey of bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate?
The InChIKey is BJORQHCXPDWSPN-LKJRQPEDSA-N. The full InChI is InChI=1S/C38H56O16/c1-11-21(2)12-22(3)13-23(4)14-24(5)15-25(6)16-30(35(43)50-18-47-27(8)39)17-26(7)34(42)53-33-31(36(44)51-19-48-28(9)40)32(54-38(33)46)37(45)52-20-49-29(10)41/h15-16,21-24,26,31-33H,11-14,17-20H2,1-10H3/b25-15+,30-16-.
What are the key properties of bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate?
bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate has a molecular weight of 768.85 g/mol, XLogP of 4.65, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetyloxymethyl) 4-[(4Z,6E)-4-(acetyloxymethoxycarbonyl)-2,6,8,10,12,14-hexamethylhexadeca-4,6-dienoyl]oxy-5-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 118035550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).