(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol

C14H17NO6 — CID 23641103

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol
SMILES[C-]#[N+][C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C14H17NO6/c1-15-13(8-5-3-2-4-6-8)21-14-12(19)11(18)10(17)9(7-16)20-14/h2-6,9-14,16-19H,7H2/t9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyBCXGVHRDMLVEHQ-WNWFYDSVSA-N
MW295.29 g/mol
LogP-0.58
Rot. Bonds4

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol (PubChem CID 23641103) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol
PubChem CID23641103
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol
SMILES[C-]#[N+][C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C14H17NO6/c1-15-13(8-5-3-2-4-6-8)21-14-12(19)11(18)10(17)9(7-16)20-14/h2-6,9-14,16-19H,7H2/t9-,10-,11+,12-,13-,14+/m1/s1
InChIKeyBCXGVHRDMLVEHQ-WNWFYDSVSA-N
XLogP-0.58
TPSA103.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol (CID 23641103) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol is [C-]#[N+][C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol?
The InChIKey is BCXGVHRDMLVEHQ-WNWFYDSVSA-N. The full InChI is InChI=1S/C14H17NO6/c1-15-13(8-5-3-2-4-6-8)21-14-12(19)11(18)10(17)9(7-16)20-14/h2-6,9-14,16-19H,7H2/t9-,10-,11+,12-,13-,14+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol has a molecular weight of 295.29 g/mol, XLogP of -0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 23641103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).