methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate

C19H29N3O10 — CID 75983292

IUPACmethyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C19H29N3O10/c1-11(23)29-10-14-17(30-12(2)24)18(31-13(3)25)16(21-22-20)19(32-14)28-9-7-5-6-8-15(26)27-4/h14,16-19H,5-10H2,1-4H3
InChIKeyYXPSCQHTIYEOJJ-UHFFFAOYSA-N
MW459.45 g/mol
LogP1.57
Rot. Bonds12

About methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate

methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate (PubChem CID 75983292) has the molecular formula C19H29N3O10 and a molecular weight of 459.45 g/mol. Its IUPAC name is methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate
PubChem CID75983292
Molecular FormulaC19H29N3O10
Molecular Weight459.45 g/mol
Exact Mass459.19
IUPAC Namemethyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-]
InChIInChI=1S/C19H29N3O10/c1-11(23)29-10-14-17(30-12(2)24)18(31-13(3)25)16(21-22-20)19(32-14)28-9-7-5-6-8-15(26)27-4/h14,16-19H,5-10H2,1-4H3
InChIKeyYXPSCQHTIYEOJJ-UHFFFAOYSA-N
XLogP1.57
TPSA172.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

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Related Compounds

[(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,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-dec-9-enoxyoxan-2-yl]methyl acetate
CID 102007728
[(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
methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,4S,5S,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxynonanoate
CID 139671426
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672
[(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
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl] 2,2,2-trichloroacetate
CID 102460148
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(3-azidopropoxy)oxan-2-yl]methyl acetate
CID 100911320

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate?
The IUPAC name of methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate (CID 75983292) is methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate is COC(=O)CCCCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-].
What is the InChIKey of methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate?
The InChIKey is YXPSCQHTIYEOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O10/c1-11(23)29-10-14-17(30-12(2)24)18(31-13(3)25)16(21-22-20)19(32-14)28-9-7-5-6-8-15(26)27-4/h14,16-19H,5-10H2,1-4H3.
What are the key properties of methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate?
methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate has a molecular weight of 459.45 g/mol, XLogP of 1.57, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxyhexanoate is sourced from PubChem (CID 75983292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).