(2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane

C23H25F2N3O4 — CID 155804117

IUPAC(2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane
SMILESC=CCO[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1(F)F
InChIInChI=1S/C23H25F2N3O4/c1-2-13-29-22-23(24,25)21(31-16-18-11-7-4-8-12-18)20(19(32-22)14-27-28-26)30-15-17-9-5-3-6-10-17/h2-12,19-22H,1,13-16H2/t19-,20-,21+,22-/m1/s1
InChIKeyWVANOKSALUNLKW-YUMYIRISSA-N
MW445.47 g/mol
LogP5.03
Rot. Bonds11

About (2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane

(2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane (PubChem CID 155804117) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane.

Molecular Properties

Compound Name(2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane
PubChem CID155804117
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name(2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane
SMILESC=CCO[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1(F)F
InChIInChI=1S/C23H25F2N3O4/c1-2-13-29-22-23(24,25)21(31-16-18-11-7-4-8-12-18)20(19(32-22)14-27-28-26)30-15-17-9-5-3-6-10-17/h2-12,19-22H,1,13-16H2/t19-,20-,21+,22-/m1/s1
InChIKeyWVANOKSALUNLKW-YUMYIRISSA-N
XLogP5.03
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(5-Amino-4-azido-3,6-bis-benzyloxy-tetrahydro-pyran-2-yl)-methanol
CID 20979040
5-[[(2S,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 9980863
(2R,4aR,6R,7R,8S,8aS)-8-azido-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 177643142
(2R,3S,4S,5R,6S)-4-azido-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxan-3-ol
CID 177655189
(2R,3S,4S,5R,6R)-4-azido-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxan-3-ol
CID 177655360
(2R,4aR,6S,7R,8S,8aS)-8-azido-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 177657317
[(2R,3S,4S,5R,6R)-5-amino-4-azido-3,6-dibenzyloxy-tetrahydropyran-2-yl]methanol
CID 485311
Uoxlcnzvjydkil-salivdarsa-
CID 21671334
D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
(3R,4R,5R,6R)-3-azido-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 12041215
(2R,4aR,6S,7S,8S,8aS)-8-azido-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21586038
(2R,4aR,6S,7R,7aS)-7-azido-6-[(R)-fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 21586139

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane?
The IUPAC name of (2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane (CID 155804117) is (2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane.
What is the SMILES notation for (2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane?
The canonical SMILES for (2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane is C=CCO[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1(F)F.
What is the InChIKey of (2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane?
The InChIKey is WVANOKSALUNLKW-YUMYIRISSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-2-13-29-22-23(24,25)21(31-16-18-11-7-4-8-12-18)20(19(32-22)14-27-28-26)30-15-17-9-5-3-6-10-17/h2-12,19-22H,1,13-16H2/t19-,20-,21+,22-/m1/s1.
What are the key properties of (2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane?
(2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane has a molecular weight of 445.47 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-6-(azidomethyl)-3,3-difluoro-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxane is sourced from PubChem (CID 155804117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).