[(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate

C20H21NO10 — CID 44550407

IUPAC[(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate
SMILESCCOC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H21NO10/c1-4-28-19(24)14-9-16(29-11(2)22)18(30-12(3)23)17(10-14)31-20(25)13-5-7-15(8-6-13)21(26)27/h5-9,16-18H,4,10H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyOMUOMTRKTNXYSZ-FGTMMUONSA-N
MW435.39 g/mol
LogP1.88
Rot. Bonds7

About [(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate

[(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate (PubChem CID 44550407) has the molecular formula C20H21NO10 and a molecular weight of 435.39 g/mol. Its IUPAC name is [(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate
PubChem CID44550407
Molecular FormulaC20H21NO10
Molecular Weight435.39 g/mol
Exact Mass435.12
IUPAC Name[(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate
SMILESCCOC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H21NO10/c1-4-28-19(24)14-9-16(29-11(2)22)18(30-12(3)23)17(10-14)31-20(25)13-5-7-15(8-6-13)21(26)27/h5-9,16-18H,4,10H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyOMUOMTRKTNXYSZ-FGTMMUONSA-N
XLogP1.88
TPSA148.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

CID 101122251
CID 101122251
ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4554369
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-nitrobenzoate
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[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate
CID 170580589
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
acetyloxymethyl 4-nitrobenzoate
CID 141015778
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate?
The IUPAC name of [(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate (CID 44550407) is [(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate?
The canonical SMILES for [(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate is CCOC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate?
The InChIKey is OMUOMTRKTNXYSZ-FGTMMUONSA-N. The full InChI is InChI=1S/C20H21NO10/c1-4-28-19(24)14-9-16(29-11(2)22)18(30-12(3)23)17(10-14)31-20(25)13-5-7-15(8-6-13)21(26)27/h5-9,16-18H,4,10H2,1-3H3/t16-,17+,18-/m1/s1.
What are the key properties of [(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate?
[(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate has a molecular weight of 435.39 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate is sourced from PubChem (CID 44550407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).