methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate

C13H22O4S2 — CID 10946711

IUPACmethyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O)[C@H](C)[C@@H](CC2SCCS2)O1
InChIInChI=1S/C13H22O4S2/c1-8-10(14)5-9(6-12(15)16-2)17-11(8)7-13-18-3-4-19-13/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyKYOFGXOWAIQACO-UKKRHICBSA-N
MW306.45 g/mol
LogP1.90
Rot. Bonds4

About methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate

methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate (PubChem CID 10946711) has the molecular formula C13H22O4S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate
PubChem CID10946711
Molecular FormulaC13H22O4S2
Molecular Weight306.45 g/mol
Exact Mass306.10
IUPAC Namemethyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O)[C@H](C)[C@@H](CC2SCCS2)O1
InChIInChI=1S/C13H22O4S2/c1-8-10(14)5-9(6-12(15)16-2)17-11(8)7-13-18-3-4-19-13/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyKYOFGXOWAIQACO-UKKRHICBSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 13461155
ethyl 2-[(1S,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 134937583
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-6-methylheptanoate
CID 10492740
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
CID 10495815
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
methyl 2-[(2S,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11738331
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 11088574
Methyl 5-hydroxy-3-oxo-5-(tetrahydrothiopyran-3-yl)-pentanoate
CID 14157236
2-[2-[1-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-3-(3-propylsulfanylpropylsulfanyl)propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 69748062
Methyl 2-hydroxy-2-(9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl)acetate
CID 85394462
3-[4-(1,3-Dithiolan-2-yl)-1,2,3,4-tetrahydroxybutyl]oxolan-2-one
CID 88026032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate (CID 10946711) is methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate is COC(=O)C[C@@H]1C[C@@H](O)[C@H](C)[C@@H](CC2SCCS2)O1.
What is the InChIKey of methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate?
The InChIKey is KYOFGXOWAIQACO-UKKRHICBSA-N. The full InChI is InChI=1S/C13H22O4S2/c1-8-10(14)5-9(6-12(15)16-2)17-11(8)7-13-18-3-4-19-13/h8-11,13-14H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate?
methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate has a molecular weight of 306.45 g/mol, XLogP of 1.90, 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,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate is sourced from PubChem (CID 10946711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).