methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate

C16H24O6S — CID 176908964

IUPACmethyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate
SMILESCCSC(=O)CC1CC[C@H](C)[C@](CC2OC=CO2)(C(=O)OC)O1
InChIInChI=1S/C16H24O6S/c1-4-23-13(17)9-12-6-5-11(2)16(22-12,15(18)19-3)10-14-20-7-8-21-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3/t11-,12?,16+/m0/s1
InChIKeyYELVEDWPVIIENV-QRUKAPELSA-N
MW344.43 g/mol
LogP2.62
Rot. Bonds6

About methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate

methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate (PubChem CID 176908964) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate
PubChem CID176908964
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Namemethyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate
SMILESCCSC(=O)CC1CC[C@H](C)[C@](CC2OC=CO2)(C(=O)OC)O1
InChIInChI=1S/C16H24O6S/c1-4-23-13(17)9-12-6-5-11(2)16(22-12,15(18)19-3)10-14-20-7-8-21-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3/t11-,12?,16+/m0/s1
InChIKeyYELVEDWPVIIENV-QRUKAPELSA-N
XLogP2.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate (CID 176908964) is methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate is CCSC(=O)CC1CC[C@H](C)[C@](CC2OC=CO2)(C(=O)OC)O1.
What is the InChIKey of methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate?
The InChIKey is YELVEDWPVIIENV-QRUKAPELSA-N. The full InChI is InChI=1S/C16H24O6S/c1-4-23-13(17)9-12-6-5-11(2)16(22-12,15(18)19-3)10-14-20-7-8-21-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3/t11-,12?,16+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate?
methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate has a molecular weight of 344.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(1,3-dioxol-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylate is sourced from PubChem (CID 176908964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).