[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C25H36N2O11 — CID 160903129

IUPAC[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](OCCOCCOCCNC(=O)c2ccc([N+](=O)[O-])cc2)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C25H36N2O11/c1-16-17(2)23(37-19(4)29)25(38-22(16)15-36-18(3)28)35-14-13-34-12-11-33-10-9-26-24(30)20-5-7-21(8-6-20)27(31)32/h5-8,16-17,22-23,25H,9-15H2,1-4H3,(H,26,30)/t16-,17-,22?,23?,25-/m0/s1
InChIKeyIVDNCLPHPTYIAW-MYOCEYHWSA-N
MW540.57 g/mol
LogP1.87
Rot. Bonds15

About [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 160903129) has the molecular formula C25H36N2O11 and a molecular weight of 540.57 g/mol. Its IUPAC name is [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
PubChem CID160903129
Molecular FormulaC25H36N2O11
Molecular Weight540.57 g/mol
Exact Mass540.23
IUPAC Name[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](OCCOCCOCCNC(=O)c2ccc([N+](=O)[O-])cc2)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C25H36N2O11/c1-16-17(2)23(37-19(4)29)25(38-22(16)15-36-18(3)28)35-14-13-34-12-11-33-10-9-26-24(30)20-5-7-21(8-6-20)27(31)32/h5-8,16-17,22-23,25H,9-15H2,1-4H3,(H,26,30)/t16-,17-,22?,23?,25-/m0/s1
InChIKeyIVDNCLPHPTYIAW-MYOCEYHWSA-N
XLogP1.87
TPSA161.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
[(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 164941067
[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-benzamidoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 155573509
N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-aminobenzamide;N-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-4-nitrobenzamide;deuterium monohydride;methane
CID 159406410
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 161366837
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate
CID 101018092
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-nitrophenoxy)carbonyloxypropoxy]oxan-2-yl]methyl acetate
CID 59745208
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate
CID 118535953
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-nitrobenzoyl)phenoxy]oxan-2-yl]methyl acetate
CID 10099597
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 160903129) is [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](OCCOCCOCCNC(=O)c2ccc([N+](=O)[O-])cc2)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is IVDNCLPHPTYIAW-MYOCEYHWSA-N. The full InChI is InChI=1S/C25H36N2O11/c1-16-17(2)23(37-19(4)29)25(38-22(16)15-36-18(3)28)35-14-13-34-12-11-33-10-9-26-24(30)20-5-7-21(8-6-20)27(31)32/h5-8,16-17,22-23,25H,9-15H2,1-4H3,(H,26,30)/t16-,17-,22?,23?,25-/m0/s1.
What are the key properties of [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 540.57 g/mol, XLogP of 1.87, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 160903129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).