[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate

C24H27NO12 — CID 102405976

IUPAC[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27NO12/c1-13(26)33-12-21-23(35-15(3)28)24(36-16(4)29)22(34-14(2)27)20(37-21)11-19(30)9-8-17-6-5-7-18(10-17)25(31)32/h5-10,20-24H,11-12H2,1-4H3/b9-8+/t20-,21+,22+,23+,24+/m0/s1
InChIKeyRHTGOPKTUAGTTA-OIYCGUTESA-N
MW521.48 g/mol
LogP1.69
Rot. Bonds10

About [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (PubChem CID 102405976) has the molecular formula C24H27NO12 and a molecular weight of 521.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
PubChem CID102405976
Molecular FormulaC24H27NO12
Molecular Weight521.48 g/mol
Exact Mass521.15
IUPAC Name[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27NO12/c1-13(26)33-12-21-23(35-15(3)28)24(36-16(4)29)22(34-14(2)27)20(37-21)11-19(30)9-8-17-6-5-7-18(10-17)25(31)32/h5-10,20-24H,11-12H2,1-4H3/b9-8+/t20-,21+,22+,23+,24+/m0/s1
InChIKeyRHTGOPKTUAGTTA-OIYCGUTESA-N
XLogP1.69
TPSA174.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 102405972
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-nitrobenzoate
CID 122219988
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(6-methoxynaphthalen-2-yl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 118712659
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 118712464
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 127029397
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate
CID 14631037
[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
CID 130452325
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
CID 122219989
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10628919

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (CID 102405976) is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The InChIKey is RHTGOPKTUAGTTA-OIYCGUTESA-N. The full InChI is InChI=1S/C24H27NO12/c1-13(26)33-12-21-23(35-15(3)28)24(36-16(4)29)22(34-14(2)27)20(37-21)11-19(30)9-8-17-6-5-7-18(10-17)25(31)32/h5-10,20-24H,11-12H2,1-4H3/b9-8+/t20-,21+,22+,23+,24+/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate has a molecular weight of 521.48 g/mol, XLogP of 1.69, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102405976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).