[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate

C27H38N2O12 — CID 155573509

IUPAC[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCOCCOCCNC(=O)c1ccccc1
InChIInChI=1S/C27H38N2O12/c1-17(30)29-23-25(40-20(4)33)24(39-19(3)32)22(16-38-18(2)31)41-27(23)37-15-14-36-13-12-35-11-10-28-26(34)21-8-6-5-7-9-21/h5-9,22-25,27H,10-16H2,1-4H3,(H,28,34)(H,29,30)/t22?,23?,24-,25?,27+/m0/s1
InChIKeyFRDHCGICNYTECK-UYWGYDAZSA-N
MW582.60 g/mol
LogP0.12
Rot. Bonds16

About [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 155573509) has the molecular formula C27H38N2O12 and a molecular weight of 582.60 g/mol. Its IUPAC name is [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
PubChem CID155573509
Molecular FormulaC27H38N2O12
Molecular Weight582.60 g/mol
Exact Mass582.24
IUPAC Name[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCOCCOCCNC(=O)c1ccccc1
InChIInChI=1S/C27H38N2O12/c1-17(30)29-23-25(40-20(4)33)24(39-19(3)32)22(16-38-18(2)31)41-27(23)37-15-14-36-13-12-35-11-10-28-26(34)21-8-6-5-7-9-21/h5-9,22-25,27H,10-16H2,1-4H3,(H,28,34)(H,29,30)/t22?,23?,24-,25?,27+/m0/s1
InChIKeyFRDHCGICNYTECK-UYWGYDAZSA-N
XLogP0.12
TPSA174.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 155573493
[5-acetamido-3,4-diacetyloxy-6-(2-ethoxyethoxy)oxan-2-yl]methyl acetate
CID 163952927
3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid
CID 166544567
benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947
[(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 98106301
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953030
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 162711211
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
benzyl 12-[[2-[3-[2-[2-[2-[(3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]-5-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-12-oxododecanoate
CID 157021150
[5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 3383893
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-aminoethoxy)ethoxy]oxan-2-yl]methyl acetate;hydrochloride
CID 169492935
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 155573509) is [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCOCCOCCNC(=O)c1ccccc1.
What is the InChIKey of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is FRDHCGICNYTECK-UYWGYDAZSA-N. The full InChI is InChI=1S/C27H38N2O12/c1-17(30)29-23-25(40-20(4)33)24(39-19(3)32)22(16-38-18(2)31)41-27(23)37-15-14-36-13-12-35-11-10-28-26(34)21-8-6-5-7-9-21/h5-9,22-25,27H,10-16H2,1-4H3,(H,28,34)(H,29,30)/t22?,23?,24-,25?,27+/m0/s1.
What are the key properties of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate?
[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 582.60 g/mol, XLogP of 0.12, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155573509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).