benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate

C24H36O7S — CID 15489422

IUPACbenzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
SMILESCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC2CCCCC2)C(=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C24H36O7S/c1-2-32-24-21(27)22(20(26)19(14-25)31-24)30-18(13-16-9-5-3-6-10-16)23(28)29-15-17-11-7-4-8-12-17/h4,7-8,11-12,16,18-22,24-27H,2-3,5-6,9-10,13-15H2,1H3/t18-,19+,20-,21+,22-,24-/m0/s1
InChIKeyVNZMCUZAQJTXQA-FDXLXGPUSA-N
MW468.61 g/mol
LogP2.65
Rot. Bonds10

About benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate

benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate (PubChem CID 15489422) has the molecular formula C24H36O7S and a molecular weight of 468.61 g/mol. Its IUPAC name is benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
PubChem CID15489422
Molecular FormulaC24H36O7S
Molecular Weight468.61 g/mol
Exact Mass468.22
IUPAC Namebenzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate
SMILESCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC2CCCCC2)C(=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C24H36O7S/c1-2-32-24-21(27)22(20(26)19(14-25)31-24)30-18(13-16-9-5-3-6-10-16)23(28)29-15-17-11-7-4-8-12-17/h4,7-8,11-12,16,18-22,24-27H,2-3,5-6,9-10,13-15H2,1H3/t18-,19+,20-,21+,22-,24-/m0/s1
InChIKeyVNZMCUZAQJTXQA-FDXLXGPUSA-N
XLogP2.65
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate?
The IUPAC name of benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate (CID 15489422) is benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate.
What is the SMILES notation for benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate?
The canonical SMILES for benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate is CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC2CCCCC2)C(=O)OCc2ccccc2)[C@H]1O.
What is the InChIKey of benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate?
The InChIKey is VNZMCUZAQJTXQA-FDXLXGPUSA-N. The full InChI is InChI=1S/C24H36O7S/c1-2-32-24-21(27)22(20(26)19(14-25)31-24)30-18(13-16-9-5-3-6-10-16)23(28)29-15-17-11-7-4-8-12-17/h4,7-8,11-12,16,18-22,24-27H,2-3,5-6,9-10,13-15H2,1H3/t18-,19+,20-,21+,22-,24-/m0/s1.
What are the key properties of benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate?
benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate has a molecular weight of 468.61 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-cyclohexyl-2-[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoate is sourced from PubChem (CID 15489422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).