[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate

C24H37NO13Si — CID 10099637

IUPAC[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC=C[C@@H](O[Si](C)(C)C)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C24H37NO13Si/c1-13(26)33-12-20(34-14(2)27)23(36-16(4)29)24(37-17(5)30)22(35-15(3)28)18-10-9-11-19(21(18)25(31)32)38-39(6,7)8/h9,11,18-24H,10,12H2,1-8H3/t18-,19-,20-,21+,22-,23-,24-/m1/s1
InChIKeyAFJUJICDBJTXLR-VDRZETLSSA-N
MW575.64 g/mol
LogP1.72
Rot. Bonds13

About [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate

[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate (PubChem CID 10099637) has the molecular formula C24H37NO13Si and a molecular weight of 575.64 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate
PubChem CID10099637
Molecular FormulaC24H37NO13Si
Molecular Weight575.64 g/mol
Exact Mass575.20
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC=C[C@@H](O[Si](C)(C)C)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C24H37NO13Si/c1-13(26)33-12-20(34-14(2)27)23(36-16(4)29)24(37-17(5)30)22(35-15(3)28)18-10-9-11-19(21(18)25(31)32)38-39(6,7)8/h9,11,18-24H,10,12H2,1-8H3/t18-,19-,20-,21+,22-,23-,24-/m1/s1
InChIKeyAFJUJICDBJTXLR-VDRZETLSSA-N
XLogP1.72
TPSA183.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] 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,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2R,3R,4S)-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate
CID 11953457
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 177427501
[2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 134876889
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-(3,4-dimethyl-6-nitrocyclohex-3-en-1-yl)pentyl] acetate
CID 122404605
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3,4-dimethyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 14364379
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1R,2S,3R,4S)-1,4-dimethyl-3-nitro-7-oxabicyclo[2.2.1]hept-5-en-2-yl]pentyl] acetate
CID 101490985
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate
CID 134875940
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate (CID 10099637) is [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC=C[C@@H](O[Si](C)(C)C)[C@H]1[N+](=O)[O-].
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate?
The InChIKey is AFJUJICDBJTXLR-VDRZETLSSA-N. The full InChI is InChI=1S/C24H37NO13Si/c1-13(26)33-12-20(34-14(2)27)23(36-16(4)29)24(37-17(5)30)22(35-15(3)28)18-10-9-11-19(21(18)25(31)32)38-39(6,7)8/h9,11,18-24H,10,12H2,1-8H3/t18-,19-,20-,21+,22-,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate?
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate has a molecular weight of 575.64 g/mol, XLogP of 1.72, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-[(1R,5R,6S)-6-nitro-5-trimethylsilyloxycyclohex-3-en-1-yl]pentyl] acetate is sourced from PubChem (CID 10099637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).