[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate

C36H42O17 — CID 10327709

IUPAC[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc([C@@H](OC(C)=O)[C@@H](COC(C)=O)Oc2ccc(/C=C/C(=O)OC[C@@H]3O[C@@H](OC)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2OC)ccc1OC(C)=O
InChIInChI=1S/C36H42O17/c1-19(37)46-17-30(33(49-21(3)39)25-11-13-26(48-20(2)38)29(16-25)44-7)52-27-12-9-24(15-28(27)43-6)10-14-32(42)47-18-31-34(50-22(4)40)35(51-23(5)41)36(45-8)53-31/h9-16,30-31,33-36H,17-18H2,1-8H3/b14-10+/t30-,31+,33-,34+,35-,36-/m1/s1
InChIKeyBXZPTWMTQBWBJJ-QALSFERDSA-N
MW746.71 g/mol
LogP3.04
Rot. Bonds17

About [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate

[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 10327709) has the molecular formula C36H42O17 and a molecular weight of 746.71 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
PubChem CID10327709
Molecular FormulaC36H42O17
Molecular Weight746.71 g/mol
Exact Mass746.24
IUPAC Name[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc([C@@H](OC(C)=O)[C@@H](COC(C)=O)Oc2ccc(/C=C/C(=O)OC[C@@H]3O[C@@H](OC)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2OC)ccc1OC(C)=O
InChIInChI=1S/C36H42O17/c1-19(37)46-17-30(33(49-21(3)39)25-11-13-26(48-20(2)38)29(16-25)44-7)52-27-12-9-24(15-28(27)43-6)10-14-32(42)47-18-31-34(50-22(4)40)35(51-23(5)41)36(45-8)53-31/h9-16,30-31,33-36H,17-18H2,1-8H3/b14-10+/t30-,31+,33-,34+,35-,36-/m1/s1
InChIKeyBXZPTWMTQBWBJJ-QALSFERDSA-N
XLogP3.04
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.71
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[4-[(1R,2R)-3-acetyloxy-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propoxy]-3-methoxyphenyl]prop-2-enoate
CID 10347944
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 56690549
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate
CID 102069851
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-acetyloxyphenoxy)oxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 10032553
[3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2,6-dimethoxy-4-methylphenoxy)propyl] acetate
CID 50909253
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 102405972
[5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 73092836
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 171319750
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxan-2-yl]methyl acetate
CID 40831682

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate (CID 10327709) is [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate is COc1cc([C@@H](OC(C)=O)[C@@H](COC(C)=O)Oc2ccc(/C=C/C(=O)OC[C@@H]3O[C@@H](OC)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc2OC)ccc1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is BXZPTWMTQBWBJJ-QALSFERDSA-N. The full InChI is InChI=1S/C36H42O17/c1-19(37)46-17-30(33(49-21(3)39)25-11-13-26(48-20(2)38)29(16-25)44-7)52-27-12-9-24(15-28(27)43-6)10-14-32(42)47-18-31-34(50-22(4)40)35(51-23(5)41)36(45-8)53-31/h9-16,30-31,33-36H,17-18H2,1-8H3/b14-10+/t30-,31+,33-,34+,35-,36-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate?
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 746.71 g/mol, XLogP of 3.04, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl (E)-3-[4-[(1R,2R)-1,3-diacetyloxy-1-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 10327709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).