[(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate

C22H25N3O5 — CID 135037263

IUPAC[(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(C)[C@@H](OCc2ccccc2)C(N=[N+]=[N-])C1OCc1ccccc1
InChIInChI=1S/C22H25N3O5/c1-15-20(27-13-17-9-5-3-6-10-17)19(24-25-23)21(22(29-15)30-16(2)26)28-14-18-11-7-4-8-12-18/h3-12,15,19-22H,13-14H2,1-2H3/t15?,19?,20-,21?,22+/m1/s1
InChIKeyRWGBTDJRSNWPOK-ZPYGRQMDSA-N
MW411.46 g/mol
LogP4.14
Rot. Bonds8

About [(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate

[(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate (PubChem CID 135037263) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
PubChem CID135037263
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(C)[C@@H](OCc2ccccc2)C(N=[N+]=[N-])C1OCc1ccccc1
InChIInChI=1S/C22H25N3O5/c1-15-20(27-13-17-9-5-3-6-10-17)19(24-25-23)21(22(29-15)30-16(2)26)28-14-18-11-7-4-8-12-18/h3-12,15,19-22H,13-14H2,1-2H3/t15?,19?,20-,21?,22+/m1/s1
InChIKeyRWGBTDJRSNWPOK-ZPYGRQMDSA-N
XLogP4.14
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
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

6-Methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
CID 326201
2-methyl-(2-acetamido-4-O-acetyl-6-O-benzyl-3-O-(2-butenyl)-1,2-dideoxy alpha-D-glucopyrano)(2,1-d)-2-oxazoline
CID 6444054
Uoxlcnzvjydkil-salivdarsa-
CID 21671334
Agn-PC-00efma
CID 4190357
D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
(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
(2R,4aR,6S,7R,7aS)-7-azido-6-[(S)-fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 21586140
[(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 134878444
(2R,4aS,6S,7R,8S,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934195
(2S,3S,4S,5R,6R)-5-azido-4-fluoro-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 134934457
(2R,4aS,6S,7S,8R,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934464

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate?
The IUPAC name of [(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate (CID 135037263) is [(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate.
What is the SMILES notation for [(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate?
The canonical SMILES for [(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate is CC(=O)O[C@@H]1OC(C)[C@@H](OCc2ccccc2)C(N=[N+]=[N-])C1OCc1ccccc1.
What is the InChIKey of [(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate?
The InChIKey is RWGBTDJRSNWPOK-ZPYGRQMDSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15-20(27-13-17-9-5-3-6-10-17)19(24-25-23)21(22(29-15)30-16(2)26)28-14-18-11-7-4-8-12-18/h3-12,15,19-22H,13-14H2,1-2H3/t15?,19?,20-,21?,22+/m1/s1.
What are the key properties of [(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate?
[(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate has a molecular weight of 411.46 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4-azido-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate is sourced from PubChem (CID 135037263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).