methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate

C11H20O4S2 — CID 11380479

IUPACmethyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate
SMILESCOC(=O)C[C@H](O)C[C@@H](O)CC1SCCCS1
InChIInChI=1S/C11H20O4S2/c1-15-10(14)6-8(12)5-9(13)7-11-16-3-2-4-17-11/h8-9,11-13H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyPOHRFQOHJJMKKX-RKDXNWHRSA-N
MW280.41 g/mol
LogP1.25
Rot. Bonds6

About methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate

methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate (PubChem CID 11380479) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate
PubChem CID11380479
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Namemethyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate
SMILESCOC(=O)C[C@H](O)C[C@@H](O)CC1SCCCS1
InChIInChI=1S/C11H20O4S2/c1-15-10(14)6-8(12)5-9(13)7-11-16-3-2-4-17-11/h8-9,11-13H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyPOHRFQOHJJMKKX-RKDXNWHRSA-N
XLogP1.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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 (5S)-5-hydroxy-7-methylsulfanylheptanoate
CID 173551439
methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate
CID 10946711
methyl 2-[(2R,4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxy-5,5-dimethyloxan-2-yl]acetate
CID 21604687
methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate
CID 101152614

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate?
The IUPAC name of methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate (CID 11380479) is methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate.
What is the SMILES notation for methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate?
The canonical SMILES for methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate is COC(=O)C[C@H](O)C[C@@H](O)CC1SCCCS1.
What is the InChIKey of methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate?
The InChIKey is POHRFQOHJJMKKX-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-15-10(14)6-8(12)5-9(13)7-11-16-3-2-4-17-11/h8-9,11-13H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate?
methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate has a molecular weight of 280.41 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate is sourced from PubChem (CID 11380479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).