[(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate

C20H32N6O6 — CID 102007728

IUPAC[(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate
SMILESC=CCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H32N6O6/c1-4-5-6-7-8-9-10-11-12-29-20-18(24-26-22)17(23-25-21)19(31-15(3)28)16(32-20)13-30-14(2)27/h4,16-20H,1,5-13H2,2-3H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyZMIHYUDVUDKZSO-OUUBHVDSSA-N
MW452.51 g/mol
LogP4.50
Rot. Bonds15

About [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate (PubChem CID 102007728) has the molecular formula C20H32N6O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate
PubChem CID102007728
Molecular FormulaC20H32N6O6
Molecular Weight452.51 g/mol
Exact Mass452.24
IUPAC Name[(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate
SMILESC=CCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H32N6O6/c1-4-5-6-7-8-9-10-11-12-29-20-18(24-26-22)17(23-25-21)19(31-15(3)28)16(32-20)13-30-14(2)27/h4,16-20H,1,5-13H2,2-3H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyZMIHYUDVUDKZSO-OUUBHVDSSA-N
XLogP4.50
TPSA168.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Analyze [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
CID 14840242
methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate
CID 75983292
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-pent-4-enoxy-4-phenylmethoxyoxan-3-yl]oxyoxane-2-carboxylate
CID 11787437
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate
CID 139611922
[(2R,3R,5R,6R)-3,5-diacetyloxy-4-azido-6-propa-1,2-dienyloxan-2-yl]methyl acetate
CID 170219424
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11039487
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(3-azidopropoxy)oxan-2-yl]methyl acetate
CID 100911320
[(2R,3R,4S,5R)-3,6-diacetyloxy-4-azido-5-(deuteriomethoxy)oxan-2-yl]methyl acetate
CID 155570810
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate (CID 102007728) is [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate is C=CCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate?
The InChIKey is ZMIHYUDVUDKZSO-OUUBHVDSSA-N. The full InChI is InChI=1S/C20H32N6O6/c1-4-5-6-7-8-9-10-11-12-29-20-18(24-26-22)17(23-25-21)19(31-15(3)28)16(32-20)13-30-14(2)27/h4,16-20H,1,5-13H2,2-3H3/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate has a molecular weight of 452.51 g/mol, XLogP of 4.50, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102007728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).