[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate

C41H50O19 — CID 53305043

IUPAC[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC/C=C\COCc2ccc3ccccc3c2)[C@@H]1OC(C)=O
InChIInChI=1S/C41H50O19/c1-22(42)51-20-32-34(53-24(3)44)36(50-17-11-10-16-49-19-29-14-15-30-12-8-9-13-31(30)18-29)38(55-26(5)46)41(59-32)60-37-35(54-25(4)45)33(21-52-23(2)43)58-40(57-28(7)48)39(37)56-27(6)47/h8-15,18,32-41H,16-17,19-21H2,1-7H3/b11-10-/t32-,33-,34-,35-,36+,37+,38-,39-,40?,41+/m1/s1
InChIKeyDYRNJTJNPKPIIV-JVUDFFKYSA-N
MW846.83 g/mol
LogP2.55
Rot. Bonds18

About [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 53305043) has the molecular formula C41H50O19 and a molecular weight of 846.83 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
PubChem CID53305043
Molecular FormulaC41H50O19
Molecular Weight846.83 g/mol
Exact Mass846.29
IUPAC Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC/C=C\COCc2ccc3ccccc3c2)[C@@H]1OC(C)=O
InChIInChI=1S/C41H50O19/c1-22(42)51-20-32-34(53-24(3)44)36(50-17-11-10-16-49-19-29-14-15-30-12-8-9-13-31(30)18-29)38(55-26(5)46)41(59-32)60-37-35(54-25(4)45)33(21-52-23(2)43)58-40(57-28(7)48)39(37)56-27(6)47/h8-15,18,32-41H,16-17,19-21H2,1-7H3/b11-10-/t32-,33-,34-,35-,36+,37+,38-,39-,40?,41+/m1/s1
InChIKeyDYRNJTJNPKPIIV-JVUDFFKYSA-N
XLogP2.55
TPSA230.25 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.83
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate
CID 11764072
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
[(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90079092
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 11521038
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 53305043) is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC/C=C\COCc2ccc3ccccc3c2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is DYRNJTJNPKPIIV-JVUDFFKYSA-N. The full InChI is InChI=1S/C41H50O19/c1-22(42)51-20-32-34(53-24(3)44)36(50-17-11-10-16-49-19-29-14-15-30-12-8-9-13-31(30)18-29)38(55-26(5)46)41(59-32)60-37-35(54-25(4)45)33(21-52-23(2)43)58-40(57-28(7)48)39(37)56-27(6)47/h8-15,18,32-41H,16-17,19-21H2,1-7H3/b11-10-/t32-,33-,34-,35-,36+,37+,38-,39-,40?,41+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 846.83 g/mol, XLogP of 2.55, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-[(Z)-4-(naphthalen-2-ylmethoxy)but-2-enoxy]-6-[(3R,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 53305043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).