methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate

C19H34O8S2 — CID 11123293

IUPACmethyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate
SMILESCCSC(SCC)(C(=O)OC)[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H34O8S2/c1-8-28-19(29-9-2,16(22)23-7)15(21)14-13(26-18(5,6)27-14)12(20)11-10-24-17(3,4)25-11/h11-15,20-21H,8-10H2,1-7H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyWOZRSZBUCCAVTA-NIFZNCRKSA-N
MW454.61 g/mol
LogP1.76
Rot. Bonds9

About methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate

methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate (PubChem CID 11123293) has the molecular formula C19H34O8S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate
PubChem CID11123293
Molecular FormulaC19H34O8S2
Molecular Weight454.61 g/mol
Exact Mass454.17
IUPAC Namemethyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate
SMILESCCSC(SCC)(C(=O)OC)[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H34O8S2/c1-8-28-19(29-9-2,16(22)23-7)15(21)14-13(26-18(5,6)27-14)12(20)11-10-24-17(3,4)25-11/h11-15,20-21H,8-10H2,1-7H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyWOZRSZBUCCAVTA-NIFZNCRKSA-N
XLogP1.76
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate with MolForge

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Related Compounds

Sodium (S)-4-((4S,5R)-5-(bis(ethylthio)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
CID 44511268
Sodium (S)-4-((4R,5S)-5-(bis(ethylthio)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
CID 44511287
[(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone
CID 134937182
methyl 3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)propanoate
CID 14701333
methyl (2R,4R,5R)-4-butoxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-ethylsulfanylethoxy)-5-hydroxyoxane-2-carboxylate
CID 90352950
(4S)-4-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid
CID 44511265
(4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid
CID 44511286
ethyl 2-[(R)-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiane-2-carboxylate
CID 101020527
methyl (3R)-3-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate
CID 101020528
[(2R,3R,4S,5R)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrahydroxypentyl] dodecanoate
CID 101690231
[(2R,3R,4S,5S)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrahydroxypentyl] decanoate
CID 101690232
[(2R,3R,4S,5S)-5-(1,3-dithiolan-2-yl)-2,3,4,5-tetrahydroxypentyl] dodecanoate
CID 101690233

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate?
The IUPAC name of methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate (CID 11123293) is methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate?
The canonical SMILES for methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate is CCSC(SCC)(C(=O)OC)[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate?
The InChIKey is WOZRSZBUCCAVTA-NIFZNCRKSA-N. The full InChI is InChI=1S/C19H34O8S2/c1-8-28-19(29-9-2,16(22)23-7)15(21)14-13(26-18(5,6)27-14)12(20)11-10-24-17(3,4)25-11/h11-15,20-21H,8-10H2,1-7H3/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate?
methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate has a molecular weight of 454.61 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate is sourced from PubChem (CID 11123293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).