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

C24H27N3O7 — CID 12775727

IUPAC[6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(N=[N+]=[N-])C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C24H27N3O7/c1-16(28)30-15-20-22(31-13-18-9-5-3-6-10-18)23(32-14-19-11-7-4-8-12-19)21(26-27-25)24(34-20)33-17(2)29/h3-12,20-24H,13-15H2,1-2H3
InChIKeyLFNIPGXHEHYFCA-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.69
Rot. Bonds10

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

[6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 12775727) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is [6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID12775727
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name[6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(N=[N+]=[N-])C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C24H27N3O7/c1-16(28)30-15-20-22(31-13-18-9-5-3-6-10-18)23(32-14-19-11-7-4-8-12-19)21(26-27-25)24(34-20)33-17(2)29/h3-12,20-24H,13-15H2,1-2H3
InChIKeyLFNIPGXHEHYFCA-UHFFFAOYSA-N
XLogP3.69
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(5-Amino-4-azido-3,6-bis-benzyloxy-tetrahydro-pyran-2-yl)-methanol
CID 20979040
[(2R,3S,4S,5R,6R)-4,5-diamino-3,6-dibenzyloxy-tetrahydropyran-2-yl]methanol
CID 485310
[(2R,3S,4S,5R,6R)-5-amino-4-azido-3,6-dibenzyloxy-tetrahydropyran-2-yl]methanol
CID 485311
(4,5-Diamino-3,6-bis-benzyloxy-tetrahydro-pyran-2-yl)-methanol
CID 20979039
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
(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
(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,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 102322667

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 12775727) is [6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(N=[N+]=[N-])C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is LFNIPGXHEHYFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-16(28)30-15-20-22(31-13-18-9-5-3-6-10-18)23(32-14-19-11-7-4-8-12-19)21(26-27-25)24(34-20)33-17(2)29/h3-12,20-24H,13-15H2,1-2H3.
What are the key properties of [6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 469.49 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-5-azido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 12775727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).