(3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C33H39NO6S — CID 146164299

IUPAC(3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESO=[N+]([O-])[C@H]1C(SC2CCCCC2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H39NO6S/c35-34(36)30-32(39-23-27-17-9-3-10-18-27)31(38-22-26-15-7-2-8-16-26)29(24-37-21-25-13-5-1-6-14-25)40-33(30)41-28-19-11-4-12-20-28/h1-3,5-10,13-18,28-33H,4,11-12,19-24H2/t29-,30-,31-,32-,33?/m1/s1
InChIKeyQITWAXMCFVHLDC-SVBJYHHJSA-N
MW577.74 g/mol
LogP6.81
Rot. Bonds13

About (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 146164299) has the molecular formula C33H39NO6S and a molecular weight of 577.74 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID146164299
Molecular FormulaC33H39NO6S
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name(3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESO=[N+]([O-])[C@H]1C(SC2CCCCC2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H39NO6S/c35-34(36)30-32(39-23-27-17-9-3-10-18-27)31(38-22-26-15-7-2-8-16-26)29(24-37-21-25-13-5-1-6-14-25)40-33(30)41-28-19-11-4-12-20-28/h1-3,5-10,13-18,28-33H,4,11-12,19-24H2/t29-,30-,31-,32-,33?/m1/s1
InChIKeyQITWAXMCFVHLDC-SVBJYHHJSA-N
XLogP6.81
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Related Compounds

2-cyclohexa-1,5-dien-1-yl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 171556807
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
methyl (2R)-2-hydroxy-3-[(2S,3S,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 101422422
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
1-[(2R,3R,4R,5R,6R)-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzotriazole
CID 10674757
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2S,3S,4S,5R,6R)-2-cyclohexyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10438892

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 146164299) is (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is O=[N+]([O-])[C@H]1C(SC2CCCCC2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is QITWAXMCFVHLDC-SVBJYHHJSA-N. The full InChI is InChI=1S/C33H39NO6S/c35-34(36)30-32(39-23-27-17-9-3-10-18-27)31(38-22-26-15-7-2-8-16-26)29(24-37-21-25-13-5-1-6-14-25)40-33(30)41-28-19-11-4-12-20-28/h1-3,5-10,13-18,28-33H,4,11-12,19-24H2/t29-,30-,31-,32-,33?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 577.74 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-cyclohexylsulfanyl-3-nitro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 146164299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).