(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol

C26H27NO8 — CID 134865054

IUPAC(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2OC(COCc3ccccc3)[C@H](O)C(O)C2OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO8/c28-23-22(17-32-15-18-7-3-1-4-8-18)35-26(34-21-13-11-20(12-14-21)27(30)31)25(24(23)29)33-16-19-9-5-2-6-10-19/h1-14,22-26,28-29H,15-17H2/t22?,23-,24?,25?,26+/m0/s1
InChIKeyIBGMPOLIWHKGRK-ZVJRPXOFSA-N
MW481.50 g/mol
LogP3.22
Rot. Bonds10

About (3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol

(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol (PubChem CID 134865054) has the molecular formula C26H27NO8 and a molecular weight of 481.50 g/mol. Its IUPAC name is (3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
PubChem CID134865054
Molecular FormulaC26H27NO8
Molecular Weight481.50 g/mol
Exact Mass481.17
IUPAC Name(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2OC(COCc3ccccc3)[C@H](O)C(O)C2OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO8/c28-23-22(17-32-15-18-7-3-1-4-8-18)35-26(34-21-13-11-20(12-14-21)27(30)31)25(24(23)29)33-16-19-9-5-2-6-10-19/h1-14,22-26,28-29H,15-17H2/t22?,23-,24?,25?,26+/m0/s1
InChIKeyIBGMPOLIWHKGRK-ZVJRPXOFSA-N
XLogP3.22
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
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

(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-(4-nitrophenoxy)-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14411549
(2R,3S,4S,5R,6S)-6-(4-nitrophenoxy)-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
CID 20676521
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
(2S,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10769142
[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate
CID 20676533
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 67823537
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
(2S,3R,4S,5R,6R)-5-phenoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 13083854
[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol?
The IUPAC name of (3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol (CID 134865054) is (3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol?
The canonical SMILES for (3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol is O=[N+]([O-])c1ccc(O[C@@H]2OC(COCc3ccccc3)[C@H](O)C(O)C2OCc2ccccc2)cc1.
What is the InChIKey of (3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol?
The InChIKey is IBGMPOLIWHKGRK-ZVJRPXOFSA-N. The full InChI is InChI=1S/C26H27NO8/c28-23-22(17-32-15-18-7-3-1-4-8-18)35-26(34-21-13-11-20(12-14-21)27(30)31)25(24(23)29)33-16-19-9-5-2-6-10-19/h1-14,22-26,28-29H,15-17H2/t22?,23-,24?,25?,26+/m0/s1.
What are the key properties of (3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol?
(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol has a molecular weight of 481.50 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol is sourced from PubChem (CID 134865054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).