benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate

C26H37NO8S — CID 129148687

IUPACbenzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate
SMILESCC(=O)NC1C(SCCCCCC(=O)OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1C
InChIInChI=1S/C26H37NO8S/c1-17-24(27-18(2)28)26(35-22(16-32-19(3)29)25(17)34-20(4)30)36-14-10-6-9-13-23(31)33-15-21-11-7-5-8-12-21/h5,7-8,11-12,17,22,24-26H,6,9-10,13-16H2,1-4H3,(H,27,28)
InChIKeyQMNAUXLFOHDIDA-UHFFFAOYSA-N
MW523.65 g/mol
LogP3.38
Rot. Bonds13

About benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate

benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate (PubChem CID 129148687) has the molecular formula C26H37NO8S and a molecular weight of 523.65 g/mol. Its IUPAC name is benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate.

Molecular Properties

Compound Namebenzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate
PubChem CID129148687
Molecular FormulaC26H37NO8S
Molecular Weight523.65 g/mol
Exact Mass523.22
IUPAC Namebenzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate
SMILESCC(=O)NC1C(SCCCCCC(=O)OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1C
InChIInChI=1S/C26H37NO8S/c1-17-24(27-18(2)28)26(35-22(16-32-19(3)29)25(17)34-20(4)30)36-14-10-6-9-13-23(31)33-15-21-11-7-5-8-12-21/h5,7-8,11-12,17,22,24-26H,6,9-10,13-16H2,1-4H3,(H,27,28)
InChIKeyQMNAUXLFOHDIDA-UHFFFAOYSA-N
XLogP3.38
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.38
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'}

Analyze benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate 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

benzyl 5-[[1-[10-[2-acetamido-4-acetyloxy-5-(acetyloxymethyl)-3-methylcyclohexyl]sulfanyl-3-oxodecoxy]-2-[[3-[6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexylamino]-3-oxopropoxy]methyl]-3-[10-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanyl-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate
CID 157118156
(2,3,4,5,6-pentafluorophenyl) 6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylhexanoate
CID 123821967
benzyl (Z)-6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hex-4-enoate
CID 166015472
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
CID 145129125
methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102416474
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-bis(phenylmethoxy)phosphorylsulfanyloxan-2-yl]methyl acetate
CID 102159262
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[6-aminohexanoyl(phenylmethoxycarbonyl)amino]oxan-2-yl]methyl acetate
CID 21308802
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947
(5-acetamido-3-acetyloxy-6-amino-4-methyloxan-2-yl)methyl acetate;acetonitrile;benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate;benzyl 3-aminopropanoate;bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) 2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]acetate;(2,5-dioxopyrrolidin-1-yl) 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]-5-oxohexanoate
CID 167625367

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate?
The IUPAC name of benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate (CID 129148687) is benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate.
What is the SMILES notation for benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate?
The canonical SMILES for benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate is CC(=O)NC1C(SCCCCCC(=O)OCc2ccccc2)OC(COC(C)=O)C(OC(C)=O)C1C.
What is the InChIKey of benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate?
The InChIKey is QMNAUXLFOHDIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO8S/c1-17-24(27-18(2)28)26(35-22(16-32-19(3)29)25(17)34-20(4)30)36-14-10-6-9-13-23(31)33-15-21-11-7-5-8-12-21/h5,7-8,11-12,17,22,24-26H,6,9-10,13-16H2,1-4H3,(H,27,28).
What are the key properties of benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate?
benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate has a molecular weight of 523.65 g/mol, XLogP of 3.38, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate is sourced from PubChem (CID 129148687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).