[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate

C18H29NO10 — CID 163075539

IUPAC[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate
SMILESCO[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](COC(C)=O)N(C)C(C)=O
InChIInChI=1S/C18H29NO10/c1-10(20)19(6)15(8-26-11(2)21)17(25-7)18(29-14(5)24)16(28-13(4)23)9-27-12(3)22/h15-18H,8-9H2,1-7H3/t15-,16+,17+,18+/m0/s1
InChIKeyBCWTZHAOJWJAHT-BSDSXHPESA-N
MW419.43 g/mol
LogP-0.16
Rot. Bonds11

About [(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate

[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate (PubChem CID 163075539) has the molecular formula C18H29NO10 and a molecular weight of 419.43 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate
PubChem CID163075539
Molecular FormulaC18H29NO10
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate
SMILESCO[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](COC(C)=O)N(C)C(C)=O
InChIInChI=1S/C18H29NO10/c1-10(20)19(6)15(8-26-11(2)21)17(25-7)18(29-14(5)24)16(28-13(4)23)9-27-12(3)22/h15-18H,8-9H2,1-7H3/t15-,16+,17+,18+/m0/s1
InChIKeyBCWTZHAOJWJAHT-BSDSXHPESA-N
XLogP-0.16
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-5-acetyloxy-3,4,6-tris(deuteriomethoxy)hexyl] acetate
CID 168873363
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
CID 539466
(2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate
CID 175460303
[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate
CID 15608108
[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
CID 163210243
[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
CID 7037283
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2S,3R,4R,5R)-2-[acetamido(acetyl)amino]-3,4,5,6-tetraacetyloxyhexyl] acetate
CID 102239227

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate?
The IUPAC name of [(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate (CID 163075539) is [(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate?
The canonical SMILES for [(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate is CO[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](COC(C)=O)N(C)C(C)=O.
What is the InChIKey of [(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate?
The InChIKey is BCWTZHAOJWJAHT-BSDSXHPESA-N. The full InChI is InChI=1S/C18H29NO10/c1-10(20)19(6)15(8-26-11(2)21)17(25-7)18(29-14(5)24)16(28-13(4)23)9-27-12(3)22/h15-18H,8-9H2,1-7H3/t15-,16+,17+,18+/m0/s1.
What are the key properties of [(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate?
[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate has a molecular weight of 419.43 g/mol, XLogP of -0.16, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate is sourced from PubChem (CID 163075539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).