[(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate

C29H47NO7S2 — CID 10393518

IUPAC[(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate
SMILESCCCCCCC1(CCCCCC/C=C/C[C@H]2OC(=O)[C@@](COC(C)=O)(NC(C)=O)[C@H]2OC(C)=O)SCCS1
InChIInChI=1S/C29H47NO7S2/c1-5-6-7-14-17-28(38-19-20-39-28)18-15-12-10-8-9-11-13-16-25-26(36-24(4)33)29(27(34)37-25,30-22(2)31)21-35-23(3)32/h11,13,25-26H,5-10,12,14-21H2,1-4H3,(H,30,31)/b13-11+/t25-,26+,29+/m1/s1
InChIKeyIXWFEAORZNHINF-UERDJNTMSA-N
MW585.83 g/mol
LogP5.72
Rot. Bonds18

About [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate

[(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate (PubChem CID 10393518) has the molecular formula C29H47NO7S2 and a molecular weight of 585.83 g/mol. Its IUPAC name is [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate
PubChem CID10393518
Molecular FormulaC29H47NO7S2
Molecular Weight585.83 g/mol
Exact Mass585.28
IUPAC Name[(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate
SMILESCCCCCCC1(CCCCCC/C=C/C[C@H]2OC(=O)[C@@](COC(C)=O)(NC(C)=O)[C@H]2OC(C)=O)SCCS1
InChIInChI=1S/C29H47NO7S2/c1-5-6-7-14-17-28(38-19-20-39-28)18-15-12-10-8-9-11-13-16-25-26(36-24(4)33)29(27(34)37-25,30-22(2)31)21-35-23(3)32/h11,13,25-26H,5-10,12,14-21H2,1-4H3,(H,30,31)/b13-11+/t25-,26+,29+/m1/s1
InChIKeyIXWFEAORZNHINF-UERDJNTMSA-N
XLogP5.72
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.83
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate with MolForge

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Related Compounds

tert-butyl N-[(3S,4S,5R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-hexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]carbamate
CID 10579181
methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate
CID 100963583
2-[(Z)-hexadec-7-enyl]-1,3-dioxolane-2-carboxamide
CID 70211952
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate
CID 11858978
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
hexadec-8-enyl acetate
CID 538136
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
N-[(E)-pentadec-2-enyl]acetamide
CID 118028495
[(2S)-3-acetyloxy-2-hydroxypropyl] 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
CID 157005077

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate?
The IUPAC name of [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate (CID 10393518) is [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate is CCCCCCC1(CCCCCC/C=C/C[C@H]2OC(=O)[C@@](COC(C)=O)(NC(C)=O)[C@H]2OC(C)=O)SCCS1.
What is the InChIKey of [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate?
The InChIKey is IXWFEAORZNHINF-UERDJNTMSA-N. The full InChI is InChI=1S/C29H47NO7S2/c1-5-6-7-14-17-28(38-19-20-39-28)18-15-12-10-8-9-11-13-16-25-26(36-24(4)33)29(27(34)37-25,30-22(2)31)21-35-23(3)32/h11,13,25-26H,5-10,12,14-21H2,1-4H3,(H,30,31)/b13-11+/t25-,26+,29+/m1/s1.
What are the key properties of [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate?
[(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate has a molecular weight of 585.83 g/mol, XLogP of 5.72, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3-acetamido-4-acetyloxy-5-[(E)-9-(2-hexyl-1,3-dithiolan-2-yl)non-2-enyl]-2-oxooxolan-3-yl]methyl acetate is sourced from PubChem (CID 10393518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).