(2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol

C22H27N3O5 — CID 174746498

IUPAC(2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol
SMILES[N-]=[N+]=N[C@@H]1[C@H](OCCc2ccccc2)[C@@H](O)[C@H](O)O[C@@H]1COCCc1ccccc1
InChIInChI=1S/C22H27N3O5/c23-25-24-19-18(15-28-13-11-16-7-3-1-4-8-16)30-22(27)20(26)21(19)29-14-12-17-9-5-2-6-10-17/h1-10,18-22,26-27H,11-15H2/t18-,19+,20-,21+,22-/m1/s1
InChIKeyRSBDWSFLLRHJOJ-OQEHDIDLSA-N
MW413.47 g/mol
LogP2.63
Rot. Bonds10

About (2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol

(2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol (PubChem CID 174746498) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol
PubChem CID174746498
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol
SMILES[N-]=[N+]=N[C@@H]1[C@H](OCCc2ccccc2)[C@@H](O)[C@H](O)O[C@@H]1COCCc1ccccc1
InChIInChI=1S/C22H27N3O5/c23-25-24-19-18(15-28-13-11-16-7-3-1-4-8-16)30-22(27)20(26)21(19)29-14-12-17-9-5-2-6-10-17/h1-10,18-22,26-27H,11-15H2/t18-,19+,20-,21+,22-/m1/s1
InChIKeyRSBDWSFLLRHJOJ-OQEHDIDLSA-N
XLogP2.63
TPSA116.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-5-azido-4-butoxy-6-(butoxymethyl)oxane-2,3-diol
CID 173485082
(4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 118332921
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
(2S,3S,4R,5S)-3-azido-5-(2-phenylmethoxyethoxy)cyclopentane-1,2,4-triol
CID 71264492
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
7-azido-2-methyl-6-(2-phenylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59842213
4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2,3-diol
CID 14139647
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol?
The IUPAC name of (2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol (CID 174746498) is (2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol.
What is the SMILES notation for (2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol?
The canonical SMILES for (2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol is [N-]=[N+]=N[C@@H]1[C@H](OCCc2ccccc2)[C@@H](O)[C@H](O)O[C@@H]1COCCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol?
The InChIKey is RSBDWSFLLRHJOJ-OQEHDIDLSA-N. The full InChI is InChI=1S/C22H27N3O5/c23-25-24-19-18(15-28-13-11-16-7-3-1-4-8-16)30-22(27)20(26)21(19)29-14-12-17-9-5-2-6-10-17/h1-10,18-22,26-27H,11-15H2/t18-,19+,20-,21+,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol?
(2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol has a molecular weight of 413.47 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-5-azido-4-(2-phenylethoxy)-6-(2-phenylethoxymethyl)oxane-2,3-diol is sourced from PubChem (CID 174746498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).