[(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate

C19H27NO8 — CID 10739569

IUPAC[(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate
SMILESCC[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1O[C@@H](O)[C@H](COC)[C@@H]1COC
InChIInChI=1S/C19H27NO8/c1-4-12(17-15(10-25-2)16(11-26-3)19(22)28-17)9-27-18(21)13-5-7-14(8-6-13)20(23)24/h5-8,12,15-17,19,22H,4,9-11H2,1-3H3/t12-,15-,16+,17+,19+/m0/s1
InChIKeyITAFMQGVZOZPBR-LUDPGVCASA-N
MW397.42 g/mol
LogP2.02
Rot. Bonds10

About [(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate

[(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate (PubChem CID 10739569) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is [(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate
PubChem CID10739569
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Name[(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate
SMILESCC[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1O[C@@H](O)[C@H](COC)[C@@H]1COC
InChIInChI=1S/C19H27NO8/c1-4-12(17-15(10-25-2)16(11-26-3)19(22)28-17)9-27-18(21)13-5-7-14(8-6-13)20(23)24/h5-8,12,15-17,19,22H,4,9-11H2,1-3H3/t12-,15-,16+,17+,19+/m0/s1
InChIKeyITAFMQGVZOZPBR-LUDPGVCASA-N
XLogP2.02
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
CID 132582425
2-ethylhexyl 4-nitrobenzoate
CID 591313
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
2-oxobutyl 4-nitrobenzoate
CID 121296257
[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 118688640
[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate
CID 11110440
acetyloxymethyl 4-nitrobenzoate
CID 141015778
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate
CID 11059084
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
CID 163240154

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate?
The IUPAC name of [(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate (CID 10739569) is [(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate.
What is the SMILES notation for [(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate?
The canonical SMILES for [(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate is CC[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1O[C@@H](O)[C@H](COC)[C@@H]1COC.
What is the InChIKey of [(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate?
The InChIKey is ITAFMQGVZOZPBR-LUDPGVCASA-N. The full InChI is InChI=1S/C19H27NO8/c1-4-12(17-15(10-25-2)16(11-26-3)19(22)28-17)9-27-18(21)13-5-7-14(8-6-13)20(23)24/h5-8,12,15-17,19,22H,4,9-11H2,1-3H3/t12-,15-,16+,17+,19+/m0/s1.
What are the key properties of [(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate?
[(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate has a molecular weight of 397.42 g/mol, XLogP of 2.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3R,4S,5R)-5-hydroxy-3,4-bis(methoxymethyl)oxolan-2-yl]butyl] 4-nitrobenzoate is sourced from PubChem (CID 10739569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).