(3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one

C14H17N3O5 — CID 11850624

IUPAC(3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one
SMILESCC(=O)[C@@H](O)[C@@H](O)[C@H]1OC(c2ccccc2)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H17N3O5/c1-8(18)11(19)12(20)13-10(16-17-15)7-21-14(22-13)9-5-3-2-4-6-9/h2-6,10-14,19-20H,7H2,1H3/t10-,11+,12+,13-,14?/m0/s1
InChIKeyYVHCRXPOVCQOLN-DSPUWRHFSA-N
MW307.31 g/mol
LogP1.09
Rot. Bonds5

About (3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one

(3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one (PubChem CID 11850624) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is (3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one
PubChem CID11850624
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name(3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one
SMILESCC(=O)[C@@H](O)[C@@H](O)[C@H]1OC(c2ccccc2)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H17N3O5/c1-8(18)11(19)12(20)13-10(16-17-15)7-21-14(22-13)9-5-3-2-4-6-9/h2-6,10-14,19-20H,7H2,1H3/t10-,11+,12+,13-,14?/m0/s1
InChIKeyYVHCRXPOVCQOLN-DSPUWRHFSA-N
XLogP1.09
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane
CID 102154551
N-[(2S,4aR,6S,7S,8R,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 40712157
N-[(2S,4aR,6S,7R,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11936547
N-[(2S,4aR,6S,7S,8S,8aR)-6-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11936548
(4aR,7R,7aR)-7-azido-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 102078205
5-azido-2-phenyl-1,3-dioxane
CID 59511058
[(2R,4aR,6R,7R,8S,8aR)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 125028382
(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138516573
(2S,4aR,7R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 156682889
(4R,5R)-4-[(1S)-1-azido-2-hydroxyethyl]-2-phenyl-1,3-dioxan-5-ol
CID 90061342
methyl (6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 164848593
methyl 2-[(2S,4aR,6R,7R,7aR)-7-azido-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]acetate
CID 139066671

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one?
The IUPAC name of (3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one (CID 11850624) is (3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one.
What is the SMILES notation for (3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one?
The canonical SMILES for (3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one is CC(=O)[C@@H](O)[C@@H](O)[C@H]1OC(c2ccccc2)OC[C@@H]1N=[N+]=[N-].
What is the InChIKey of (3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one?
The InChIKey is YVHCRXPOVCQOLN-DSPUWRHFSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-8(18)11(19)12(20)13-10(16-17-15)7-21-14(22-13)9-5-3-2-4-6-9/h2-6,10-14,19-20H,7H2,1H3/t10-,11+,12+,13-,14?/m0/s1.
What are the key properties of (3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one?
(3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one has a molecular weight of 307.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one is sourced from PubChem (CID 11850624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).