(2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid

C15H24O6S — CID 170434648

IUPAC(2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid
SMILESCCSC(=O)CC1CC[C@H](C)[C@](CC2OCCO2)(C(=O)O)O1
InChIInChI=1S/C15H24O6S/c1-3-22-12(16)8-11-5-4-10(2)15(21-11,14(17)18)9-13-19-6-7-20-13/h10-11,13H,3-9H2,1-2H3,(H,17,18)/t10-,11?,15+/m0/s1
InChIKeyOHXKKKGVQAMGRN-ZYTVVRLJSA-N
MW332.42 g/mol
LogP2.06
Rot. Bonds6

About (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid

(2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid (PubChem CID 170434648) has the molecular formula C15H24O6S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid
PubChem CID170434648
Molecular FormulaC15H24O6S
Molecular Weight332.42 g/mol
Exact Mass332.13
IUPAC Name(2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid
SMILESCCSC(=O)CC1CC[C@H](C)[C@](CC2OCCO2)(C(=O)O)O1
InChIInChI=1S/C15H24O6S/c1-3-22-12(16)8-11-5-4-10(2)15(21-11,14(17)18)9-13-19-6-7-20-13/h10-11,13H,3-9H2,1-2H3,(H,17,18)/t10-,11?,15+/m0/s1
InChIKeyOHXKKKGVQAMGRN-ZYTVVRLJSA-N
XLogP2.06
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid?
The IUPAC name of (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid (CID 170434648) is (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid is CCSC(=O)CC1CC[C@H](C)[C@](CC2OCCO2)(C(=O)O)O1.
What is the InChIKey of (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid?
The InChIKey is OHXKKKGVQAMGRN-ZYTVVRLJSA-N. The full InChI is InChI=1S/C15H24O6S/c1-3-22-12(16)8-11-5-4-10(2)15(21-11,14(17)18)9-13-19-6-7-20-13/h10-11,13H,3-9H2,1-2H3,(H,17,18)/t10-,11?,15+/m0/s1.
What are the key properties of (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid?
(2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid has a molecular weight of 332.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1,3-dioxolan-2-ylmethyl)-6-(2-ethylsulfanyl-2-oxoethyl)-3-methyloxane-2-carboxylic acid is sourced from PubChem (CID 170434648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).