(3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol

C21H25NO8 — CID 134880397

IUPAC(3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol
SMILESO=[N+]([O-])C(COCc1ccccc1)[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H25NO8/c23-17(16(22(26)27)13-28-11-14-7-3-1-4-8-14)20-19(18(24)21(25)30-20)29-12-15-9-5-2-6-10-15/h1-10,16-21,23-25H,11-13H2/t16?,17-,18-,19-,20-,21?/m1/s1
InChIKeyWKXUJBUSPYCYRB-NQZFRGLXSA-N
MW419.43 g/mol
LogP0.87
Rot. Bonds10

About (3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol

(3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol (PubChem CID 134880397) has the molecular formula C21H25NO8 and a molecular weight of 419.43 g/mol. Its IUPAC name is (3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol.

Molecular Properties

Compound Name(3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol
PubChem CID134880397
Molecular FormulaC21H25NO8
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Name(3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol
SMILESO=[N+]([O-])C(COCc1ccccc1)[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H25NO8/c23-17(16(22(26)27)13-28-11-14-7-3-1-4-8-14)20-19(18(24)21(25)30-20)29-12-15-9-5-2-6-10-15/h1-10,16-21,23-25H,11-13H2/t16?,17-,18-,19-,20-,21?/m1/s1
InChIKeyWKXUJBUSPYCYRB-NQZFRGLXSA-N
XLogP0.87
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol?
The IUPAC name of (3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol (CID 134880397) is (3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol.
What is the SMILES notation for (3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol?
The canonical SMILES for (3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol is O=[N+]([O-])C(COCc1ccccc1)[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol?
The InChIKey is WKXUJBUSPYCYRB-NQZFRGLXSA-N. The full InChI is InChI=1S/C21H25NO8/c23-17(16(22(26)27)13-28-11-14-7-3-1-4-8-14)20-19(18(24)21(25)30-20)29-12-15-9-5-2-6-10-15/h1-10,16-21,23-25H,11-13H2/t16?,17-,18-,19-,20-,21?/m1/s1.
What are the key properties of (3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol?
(3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol has a molecular weight of 419.43 g/mol, XLogP of 0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[(1R)-1-hydroxy-2-nitro-3-phenylmethoxypropyl]-4-phenylmethoxyoxolane-2,3-diol is sourced from PubChem (CID 134880397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).