[6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C70H94N2O31S — CID 162254170

IUPAC[6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESC=CCCCOC1OC2COC(c3ccccc3)OC2C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1NC(C)=O.CC(=O)NC1C(OCCCCCSC(C)=O)OC2COC(c3ccccc3)OC2C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C36H49NO16S.C34H45NO15/c1-19(38)37-28-31(53-36-33(49-23(5)42)32(48-22(4)41)30(47-21(3)40)26(51-36)17-45-20(2)39)29-27(18-46-34(52-29)25-13-9-7-10-14-25)50-35(28)44-15-11-8-12-16-54-24(6)43;1-7-8-12-15-41-33-26(35-18(2)36)29(27-25(47-33)17-43-32(49-27)23-13-10-9-11-14-23)50-34-31(46-22(6)40)30(45-21(5)39)28(44-20(4)38)24(48-34)16-42-19(3)37/h7,9-10,13-14,26-36H,8,11-12,15-18H2,1-6H3,(H,37,38);7,9-11,13-14,24-34H,1,8,12,15-17H2,2-6H3,(H,35,36)
InChIKeyZYJJVTIWCVRJEY-UHFFFAOYSA-N
MW1491.57 g/mol
LogP4.05
Rot. Bonds30

About [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 162254170) has the molecular formula C70H94N2O31S and a molecular weight of 1491.57 g/mol. Its IUPAC name is [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID162254170
Molecular FormulaC70H94N2O31S
Molecular Weight1491.57 g/mol
Exact Mass1490.56
IUPAC Name[6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESC=CCCCOC1OC2COC(c3ccccc3)OC2C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1NC(C)=O.CC(=O)NC1C(OCCCCCSC(C)=O)OC2COC(c3ccccc3)OC2C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C36H49NO16S.C34H45NO15/c1-19(38)37-28-31(53-36-33(49-23(5)42)32(48-22(4)41)30(47-21(3)40)26(51-36)17-45-20(2)39)29-27(18-46-34(52-29)25-13-9-7-10-14-25)50-35(28)44-15-11-8-12-16-54-24(6)43;1-7-8-12-15-41-33-26(35-18(2)36)29(27-25(47-33)17-43-32(49-27)23-13-10-9-11-14-23)50-34-31(46-22(6)40)30(45-21(5)39)28(44-20(4)38)24(48-34)16-42-19(3)37/h7,9-10,13-14,26-36H,8,11-12,15-18H2,1-6H3,(H,37,38);7,9-11,13-14,24-34H,1,8,12,15-17H2,2-6H3,(H,35,36)
InChIKeyZYJJVTIWCVRJEY-UHFFFAOYSA-N
XLogP4.05
TPSA396.43 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001491.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

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Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)Glc(b)-O-Bn
CID 46226516
GlcNAc(b1-3)[GlcNAc(b1-4)][GlcNAc(b1-6)]GlcNAc(a)-O-Bn
CID 46237146
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,6S)-3,4-dibenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511034
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-4-[(2S,3R,4R,5S,6S)-3,4-dibenzyloxy-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6-hydroxy-tetrahydropyran-2-yl]methyl acetate
CID 511035
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 511036
2-(benzyloxycarbonylamino)ethyl 3,4,6-tri-O-acetyl-2-benzyloxycarbonylamino-2-deoxy-beta-d-glucopyranoside
CID 11707114
N-[2-[[(4aR,6R,7R,8R,8aS)-7-acetamido-8-[(2R,3R,4S,5S,6R)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethyl]-2,2,2-trifluoroacetamide
CID 88429398
[(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 130289480
[(3R,4R,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate
CID 130289976
[(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 156546775

Frequently Asked Questions

What is the IUPAC name of [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 162254170) is [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is C=CCCCOC1OC2COC(c3ccccc3)OC2C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1NC(C)=O.CC(=O)NC1C(OCCCCCSC(C)=O)OC2COC(c3ccccc3)OC2C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is ZYJJVTIWCVRJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NO16S.C34H45NO15/c1-19(38)37-28-31(53-36-33(49-23(5)42)32(48-22(4)41)30(47-21(3)40)26(51-36)17-45-20(2)39)29-27(18-46-34(52-29)25-13-9-7-10-14-25)50-35(28)44-15-11-8-12-16-54-24(6)43;1-7-8-12-15-41-33-26(35-18(2)36)29(27-25(47-33)17-43-32(49-27)23-13-10-9-11-14-23)50-34-31(46-22(6)40)30(45-21(5)39)28(44-20(4)38)24(48-34)16-42-19(3)37/h7,9-10,13-14,26-36H,8,11-12,15-18H2,1-6H3,(H,37,38);7,9-11,13-14,24-34H,1,8,12,15-17H2,2-6H3,(H,35,36).
What are the key properties of [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1491.57 g/mol, XLogP of 4.05, 30 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[6-[(7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162254170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).