[2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate

C35H40O16 — CID 10055640

IUPAC[2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESC=C(C)C(OC(=O)/C=C/c1ccc(OC(C)=O)cc1)C1C/C(=C/CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)O1
InChIInChI=1S/C35H40O16/c1-18(2)30(51-29(41)13-10-24-8-11-26(12-9-24)45-20(4)37)27-16-25(34(42)49-27)14-15-43-35-33(48-23(7)40)32(47-22(6)39)31(46-21(5)38)28(50-35)17-44-19(3)36/h8-14,27-28,30-33,35H,1,15-17H2,2-7H3/b13-10+,25-14-/t27?,28-,30?,31-,32+,33-,35-/m1/s1
InChIKeyCQPVVMPZTQAZOF-GGXQLTLYSA-N
MW716.69 g/mol
LogP2.45
Rot. Bonds14

About [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate

[2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate (PubChem CID 10055640) has the molecular formula C35H40O16 and a molecular weight of 716.69 g/mol. Its IUPAC name is [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID10055640
Molecular FormulaC35H40O16
Molecular Weight716.69 g/mol
Exact Mass716.23
IUPAC Name[2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
SMILESC=C(C)C(OC(=O)/C=C/c1ccc(OC(C)=O)cc1)C1C/C(=C/CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)O1
InChIInChI=1S/C35H40O16/c1-18(2)30(51-29(41)13-10-24-8-11-26(12-9-24)45-20(4)37)27-16-25(34(42)49-27)14-15-43-35-33(48-23(7)40)32(47-22(6)39)31(46-21(5)38)28(50-35)17-44-19(3)36/h8-14,27-28,30-33,35H,1,15-17H2,2-7H3/b13-10+,25-14-/t27?,28-,30?,31-,32+,33-,35-/m1/s1
InChIKeyCQPVVMPZTQAZOF-GGXQLTLYSA-N
XLogP2.45
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.69
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The IUPAC name of [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate (CID 10055640) is [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The canonical SMILES for [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate is C=C(C)C(OC(=O)/C=C/c1ccc(OC(C)=O)cc1)C1C/C(=C/CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)O1.
What is the InChIKey of [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
The InChIKey is CQPVVMPZTQAZOF-GGXQLTLYSA-N. The full InChI is InChI=1S/C35H40O16/c1-18(2)30(51-29(41)13-10-24-8-11-26(12-9-24)45-20(4)37)27-16-25(34(42)49-27)14-15-43-35-33(48-23(7)40)32(47-22(6)39)31(46-21(5)38)28(50-35)17-44-19(3)36/h8-14,27-28,30-33,35H,1,15-17H2,2-7H3/b13-10+,25-14-/t27?,28-,30?,31-,32+,33-,35-/m1/s1.
What are the key properties of [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate?
[2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate has a molecular weight of 716.69 g/mol, XLogP of 2.45, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 10055640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).