methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate

C13H22O4S2 — CID 102019348

IUPACmethyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O)C[C@@H](CC2SCCCS2)O1
InChIInChI=1S/C13H22O4S2/c1-16-12(15)7-10-5-9(14)6-11(17-10)8-13-18-3-2-4-19-13/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyQWNLIHQBVXLZKR-VWYCJHECSA-N
MW306.45 g/mol
LogP2.04
Rot. Bonds4

About methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate

methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate (PubChem CID 102019348) has the molecular formula C13H22O4S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
PubChem CID102019348
Molecular FormulaC13H22O4S2
Molecular Weight306.45 g/mol
Exact Mass306.10
IUPAC Namemethyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O)C[C@@H](CC2SCCCS2)O1
InChIInChI=1S/C13H22O4S2/c1-16-12(15)7-10-5-9(14)6-11(17-10)8-13-18-3-2-4-19-13/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+/m1/s1
InChIKeyQWNLIHQBVXLZKR-VWYCJHECSA-N
XLogP2.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate
CID 134878913
methyl 2-[(2S,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
CID 10903774
methyl 2-[(2R,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11208988
(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one
CID 11459322
methyl 2-[(2S,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11738331
6-[Bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997102
(4S,6R)-6-[bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997103
3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methylthian-2-yl]propanoic acid
CID 70463177
methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate
CID 10946711
methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate
CID 11380479
methyl 2-[(2R,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
CID 21604687
methyl 2-[(8R,10S)-8-[(2S,4S,6S)-6-hydroxy-4-methoxy-2-methylnonyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
CID 44477948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate (CID 102019348) is methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate is COC(=O)C[C@@H]1C[C@@H](O)C[C@@H](CC2SCCCS2)O1.
What is the InChIKey of methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate?
The InChIKey is QWNLIHQBVXLZKR-VWYCJHECSA-N. The full InChI is InChI=1S/C13H22O4S2/c1-16-12(15)7-10-5-9(14)6-11(17-10)8-13-18-3-2-4-19-13/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate?
methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate has a molecular weight of 306.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate is sourced from PubChem (CID 102019348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).