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

C19H34O7S2 — CID 14701333

IUPACmethyl 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
SMILESCCSC(C[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1)(SCC)C(=O)OC
InChIInChI=1S/C19H34O7S2/c1-8-27-19(28-9-2,16(21)22-7)10-12-15(26-18(5,6)24-12)14(20)13-11-23-17(3,4)25-13/h12-15,20H,8-11H2,1-7H3/t12-,13-,14-,15-/m1/s1
InChIKeyAJHYUIGHKPVZGG-KBUPBQIOSA-N
MW438.61 g/mol
LogP2.78
Rot. Bonds9

About 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

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 (PubChem CID 14701333) has the molecular formula C19H34O7S2 and a molecular weight of 438.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID14701333
Molecular FormulaC19H34O7S2
Molecular Weight438.61 g/mol
Exact Mass438.17
IUPAC Namemethyl 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
SMILESCCSC(C[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1)(SCC)C(=O)OC
InChIInChI=1S/C19H34O7S2/c1-8-27-19(28-9-2,16(21)22-7)10-12-15(26-18(5,6)24-12)14(20)13-11-23-17(3,4)25-13/h12-15,20H,8-11H2,1-7H3/t12-,13-,14-,15-/m1/s1
InChIKeyAJHYUIGHKPVZGG-KBUPBQIOSA-N
XLogP2.78
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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
Octyl 5-O-decanoyl-1-thiopentofuranoside
CID 91721680
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
[6-[2-(5-Decanoyloxy-6-pentylsulfanylhexyl)-4-(2-hydroxyethyl)-1,3-dioxolan-2-yl]-1-pentylsulfanylhexan-2-yl] decanoate
CID 171487362
(3,4-Dihydroxy-5-octylsulfanyloxolan-2-yl)methyl decanoate
CID 593100
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one
CID 10833533
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
(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
(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one
CID 100928127
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSC(C[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1)(SCC)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is AJHYUIGHKPVZGG-KBUPBQIOSA-N. The full InChI is InChI=1S/C19H34O7S2/c1-8-27-19(28-9-2,16(21)22-7)10-12-15(26-18(5,6)24-12)14(20)13-11-23-17(3,4)25-13/h12-15,20H,8-11H2,1-7H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 438.61 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14701333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).