[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate

C38H48O22 — CID 163157461

IUPAC[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OC[C@H]2O[C@H](O[C@@]3(COC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C38H48O22/c1-18(39)49-16-30-33(54-22(5)43)36(57-25(8)46)38(59-30,17-51-19(2)40)60-37-35(56-24(7)45)34(55-23(6)44)32(53-21(4)42)29(58-37)15-50-31(47)13-11-26-10-12-27(52-20(3)41)28(14-26)48-9/h10,12,14,29-30,32-37H,11,13,15-17H2,1-9H3/t29-,30+,32-,33+,34-,35-,36+,37-,38-/m1/s1
InChIKeyPRDCBXCZKWKYQE-BYWWJWKSSA-N
MW856.78 g/mol
LogP0.72
Rot. Bonds18

About [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate (PubChem CID 163157461) has the molecular formula C38H48O22 and a molecular weight of 856.78 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate
PubChem CID163157461
Molecular FormulaC38H48O22
Molecular Weight856.78 g/mol
Exact Mass856.26
IUPAC Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OC[C@H]2O[C@H](O[C@@]3(COC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C38H48O22/c1-18(39)49-16-30-33(54-22(5)43)36(57-25(8)46)38(59-30,17-51-19(2)40)60-37-35(56-24(7)45)34(55-23(6)44)32(53-21(4)42)29(58-37)15-50-31(47)13-11-26-10-12-27(52-20(3)41)28(14-26)48-9/h10,12,14,29-30,32-37H,11,13,15-17H2,1-9H3/t29-,30+,32-,33+,34-,35-,36+,37-,38-/m1/s1
InChIKeyPRDCBXCZKWKYQE-BYWWJWKSSA-N
XLogP0.72
TPSA273.62 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.78
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89428655
hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 173317392
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101349217
[(2R,3R,4S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166007492
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(azidomethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 72702685
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101068299
[(2R,3S,4S,5R,6R)-4-acetamido-3,5-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10996010
[3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 540714
ethyl 3-[(4aR,6R,7R,8S,8aR)-7,8-diacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]propanoate
CID 100993320
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-[[4-(4-bromophenyl)triazol-1-yl]methyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102501469
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate (CID 163157461) is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate is COc1cc(CCC(=O)OC[C@H]2O[C@H](O[C@@]3(COC(C)=O)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)ccc1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate?
The InChIKey is PRDCBXCZKWKYQE-BYWWJWKSSA-N. The full InChI is InChI=1S/C38H48O22/c1-18(39)49-16-30-33(54-22(5)43)36(57-25(8)46)38(59-30,17-51-19(2)40)60-37-35(56-24(7)45)34(55-23(6)44)32(53-21(4)42)29(58-37)15-50-31(47)13-11-26-10-12-27(52-20(3)41)28(14-26)48-9/h10,12,14,29-30,32-37H,11,13,15-17H2,1-9H3/t29-,30+,32-,33+,34-,35-,36+,37-,38-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate?
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate has a molecular weight of 856.78 g/mol, XLogP of 0.72, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5S)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-acetyloxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 163157461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).