[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate

C24H33NO13 — CID 102587023

IUPAC[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CC[C@]1([N+](=O)[O-])CCC=C(C=O)C1)OC(C)=O
InChIInChI=1S/C24H33NO13/c1-14(27)34-13-21(36-16(3)29)23(38-18(5)31)22(37-17(4)30)20(35-15(2)28)8-10-24(25(32)33)9-6-7-19(11-24)12-26/h7,12,20-23H,6,8-11,13H2,1-5H3/t20-,21+,22+,23-,24+/m0/s1
InChIKeyRZHVDRXEBAXFMP-UDIRQSBCSA-N
MW543.52 g/mol
LogP1.38
Rot. Bonds14

About [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate

[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate (PubChem CID 102587023) has the molecular formula C24H33NO13 and a molecular weight of 543.52 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate
PubChem CID102587023
Molecular FormulaC24H33NO13
Molecular Weight543.52 g/mol
Exact Mass543.20
IUPAC Name[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CC[C@]1([N+](=O)[O-])CCC=C(C=O)C1)OC(C)=O
InChIInChI=1S/C24H33NO13/c1-14(27)34-13-21(36-16(3)29)23(38-18(5)31)22(37-17(4)30)20(35-15(2)28)8-10-24(25(32)33)9-6-7-19(11-24)12-26/h7,12,20-23H,6,8-11,13H2,1-5H3/t20-,21+,22+,23-,24+/m0/s1
InChIKeyRZHVDRXEBAXFMP-UDIRQSBCSA-N
XLogP1.38
TPSA191.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate
CID 134875940
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
CID 175942758
CID 175942758
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-[(1S,6S)-3-methyl-6-nitrocyclohex-3-en-1-yl]pentyl] acetate
CID 177427501
methyl 3-[(1S,6R)-3,4-dimethyl-1-nitro-6-[(1R,2R,3R,4R)-1,2,3,4,5-pentaacetyloxypentyl]cyclohex-3-en-1-yl]propanoate
CID 100913888
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate (CID 102587023) is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CC[C@]1([N+](=O)[O-])CCC=C(C=O)C1)OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate?
The InChIKey is RZHVDRXEBAXFMP-UDIRQSBCSA-N. The full InChI is InChI=1S/C24H33NO13/c1-14(27)34-13-21(36-16(3)29)23(38-18(5)31)22(37-17(4)30)20(35-15(2)28)8-10-24(25(32)33)9-6-7-19(11-24)12-26/h7,12,20-23H,6,8-11,13H2,1-5H3/t20-,21+,22+,23-,24+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate?
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate has a molecular weight of 543.52 g/mol, XLogP of 1.38, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-7-[(1R)-3-formyl-1-nitrocyclohex-3-en-1-yl]heptyl] acetate is sourced from PubChem (CID 102587023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).