(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one

C11H18O3S2 — CID 11254043

IUPAC(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one
SMILESC[C@H]1[C@H]([C@H](C)C2SCCCS2)OC(=O)[C@@H]1O
InChIInChI=1S/C11H18O3S2/c1-6-8(12)10(13)14-9(6)7(2)11-15-4-3-5-16-11/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChIKeyYKBLWXLAGKDTDX-BZNPZCIMSA-N
MW262.40 g/mol
LogP1.74
Rot. Bonds2

About (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one

(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one (PubChem CID 11254043) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one
PubChem CID11254043
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Name(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one
SMILESC[C@H]1[C@H]([C@H](C)C2SCCCS2)OC(=O)[C@@H]1O
InChIInChI=1S/C11H18O3S2/c1-6-8(12)10(13)14-9(6)7(2)11-15-4-3-5-16-11/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChIKeyYKBLWXLAGKDTDX-BZNPZCIMSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one with MolForge

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Related Compounds

(3S,4S)-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11098823
(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11023182
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-6,7,9-trimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 90207878
methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888782
Methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888801
1,3-Dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130337783
2-(1,3-Dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
CID 130337784
methyl (2S,3R,4S,5S,6R)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130359489
methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130360574
S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate
CID 11322613
Ethyl 2-(2-ethylsulfanyloxan-3-yl)-2-hydroxyacetate
CID 100978492
(4S,5R,6S)-4-(1,3-dithiolan-2-yl)-5-hydroxy-6-methyloxan-2-one
CID 102167158

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one?
The IUPAC name of (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one (CID 11254043) is (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one.
What is the SMILES notation for (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one?
The canonical SMILES for (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one is C[C@H]1[C@H]([C@H](C)C2SCCCS2)OC(=O)[C@@H]1O.
What is the InChIKey of (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one?
The InChIKey is YKBLWXLAGKDTDX-BZNPZCIMSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-6-8(12)10(13)14-9(6)7(2)11-15-4-3-5-16-11/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one?
(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one has a molecular weight of 262.40 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one is sourced from PubChem (CID 11254043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).