[3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol

C41H41NO9 — CID 71027417

IUPAC[3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1O[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H41NO9/c43-24-34-21-22-36(35(23-34)42(44)45)50-41-40(49-28-33-19-11-4-12-20-33)39(48-27-32-17-9-3-10-18-32)38(47-26-31-15-7-2-8-16-31)37(51-41)29-46-25-30-13-5-1-6-14-30/h1-23,37-41,43H,24-29H2/t37?,38-,39?,40-,41+/m0/s1
InChIKeyQSWFYFXUUQFLGN-LRNLSEJRSA-N
MW691.78 g/mol
LogP7.16
Rot. Bonds17

About [3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol

[3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol (PubChem CID 71027417) has the molecular formula C41H41NO9 and a molecular weight of 691.78 g/mol. Its IUPAC name is [3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol.

Molecular Properties

Compound Name[3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol
PubChem CID71027417
Molecular FormulaC41H41NO9
Molecular Weight691.78 g/mol
Exact Mass691.28
IUPAC Name[3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1O[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H41NO9/c43-24-34-21-22-36(35(23-34)42(44)45)50-41-40(49-28-33-19-11-4-12-20-33)39(48-27-32-17-9-3-10-18-32)38(47-26-31-15-7-2-8-16-31)37(51-41)29-46-25-30-13-5-1-6-14-30/h1-23,37-41,43H,24-29H2/t37?,38-,39?,40-,41+/m0/s1
InChIKeyQSWFYFXUUQFLGN-LRNLSEJRSA-N
XLogP7.16
TPSA118.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.78
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate
CID 72823442
1-[2-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[(4-phenylphenyl)methoxymethyl]oxan-2-yl]oxyphenyl]ethanone
CID 70137852
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(2-nitrophenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 122399100
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]methanol
CID 11411649
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2R,3R,4R)-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran
CID 11228346
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol?
The IUPAC name of [3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol (CID 71027417) is [3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol.
What is the SMILES notation for [3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol?
The canonical SMILES for [3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol is O=[N+]([O-])c1cc(CO)ccc1O[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol?
The InChIKey is QSWFYFXUUQFLGN-LRNLSEJRSA-N. The full InChI is InChI=1S/C41H41NO9/c43-24-34-21-22-36(35(23-34)42(44)45)50-41-40(49-28-33-19-11-4-12-20-33)39(48-27-32-17-9-3-10-18-32)38(47-26-31-15-7-2-8-16-31)37(51-41)29-46-25-30-13-5-1-6-14-30/h1-23,37-41,43H,24-29H2/t37?,38-,39?,40-,41+/m0/s1.
What are the key properties of [3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol?
[3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol has a molecular weight of 691.78 g/mol, XLogP of 7.16, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol is sourced from PubChem (CID 71027417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).