[(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate

C18H31NO7 — CID 158465886

IUPAC[(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)NCCOC[C@@H](C)C1OC(OC(C)=O)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H31NO7/c1-10(9-23-8-7-19-13(4)20)16-11(2)12(3)17(24-14(5)21)18(26-16)25-15(6)22/h10-12,16-18H,7-9H2,1-6H3,(H,19,20)/t10-,11+,12+,16?,17?,18?/m1/s1
InChIKeyLNVKWADFGHAYPG-ISEIFREHSA-N
MW373.45 g/mol
LogP1.27
Rot. Bonds8

About [(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate

[(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate (PubChem CID 158465886) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is [(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate
PubChem CID158465886
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Name[(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)NCCOC[C@@H](C)C1OC(OC(C)=O)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H31NO7/c1-10(9-23-8-7-19-13(4)20)16-11(2)12(3)17(24-14(5)21)18(26-16)25-15(6)22/h10-12,16-18H,7-9H2,1-6H3,(H,19,20)/t10-,11+,12+,16?,17?,18?/m1/s1
InChIKeyLNVKWADFGHAYPG-ISEIFREHSA-N
XLogP1.27
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 71182491
CID 90352396
CID 90352396
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]acetamide
CID 18674787
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
CID 173075340
[2-fluoro-2-[(2S,3S,4S,5S)-3,4,5,6-tetraacetyloxyoxan-2-yl]ethyl] acetate
CID 155091138
[(2R,3R,4R)-4,5-diacetyloxy-2-[(2-methylpropanoylamino)methyl]oxolan-3-yl] acetate
CID 172734488
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]acetamide
CID 153390666
[(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate
CID 88673318

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate (CID 158465886) is [(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate is CC(=O)NCCOC[C@@H](C)C1OC(OC(C)=O)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is LNVKWADFGHAYPG-ISEIFREHSA-N. The full InChI is InChI=1S/C18H31NO7/c1-10(9-23-8-7-19-13(4)20)16-11(2)12(3)17(24-14(5)21)18(26-16)25-15(6)22/h10-12,16-18H,7-9H2,1-6H3,(H,19,20)/t10-,11+,12+,16?,17?,18?/m1/s1.
What are the key properties of [(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate?
[(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 373.45 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-6-[(2R)-1-(2-acetamidoethoxy)propan-2-yl]-2-acetyloxy-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 158465886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).