methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate

C20H38O5S2 — CID 23253356

IUPACmethyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
SMILESCC[C@H](O)[C@](C)(O)CCC1(C(C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1
InChIInChI=1S/C20H38O5S2/c1-7-16(21)19(5,24)8-9-20(26-10-11-27-20)14(3)12-13(2)17(22)15(4)18(23)25-6/h13-17,21-22,24H,7-12H2,1-6H3/t13-,14?,15+,16-,17-,19+/m0/s1
InChIKeyLREZIMYAENCYFV-DAWDDHHESA-N
MW422.65 g/mol
LogP3.30
Rot. Bonds11

About methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate

methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate (PubChem CID 23253356) has the molecular formula C20H38O5S2 and a molecular weight of 422.65 g/mol. Its IUPAC name is methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
PubChem CID23253356
Molecular FormulaC20H38O5S2
Molecular Weight422.65 g/mol
Exact Mass422.22
IUPAC Namemethyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
SMILESCC[C@H](O)[C@](C)(O)CCC1(C(C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1
InChIInChI=1S/C20H38O5S2/c1-7-16(21)19(5,24)8-9-20(26-10-11-27-20)14(3)12-13(2)17(22)15(4)18(23)25-6/h13-17,21-22,24H,7-12H2,1-6H3/t13-,14?,15+,16-,17-,19+/m0/s1
InChIKeyLREZIMYAENCYFV-DAWDDHHESA-N
XLogP3.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.65
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate 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
methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
CID 134878529
ethyl 2-[(1S,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 134937583
4-(2,3-Dihydroxypropylsulfanyl)-3-ethyltridecanoic acid
CID 54108858
4-(2,3-Dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid
CID 54390099
[3-Dodecylsulfanyl-5-(dodecylsulfanylmethyl)-1,4-dihydroxyhexadecan-2-yl] decanoate
CID 88337276
3-[1-(1,2,3-Trihydroxypropylsulfanyl)ethyl]tridecanoic acid
CID 88468859
3-[1-(1,2,3-Trihydroxypropylsulfanyl)ethyl]heptadecanoic acid
CID 88469054
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
Ethyl 3-[(11-hydroxy-3-methyl-10-oxo-9-oxabicyclo[6.2.1]undecan-2-yl)sulfanyl]propanoate
CID 123811001
Tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate
CID 161289680
Tert-butyl 4-[2-hydroxy-2-(oxan-2-yl)ethyl]thiolane-2-carboxylate
CID 174269270

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
The IUPAC name of methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate (CID 23253356) is methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate.
What is the SMILES notation for methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
The canonical SMILES for methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate is CC[C@H](O)[C@](C)(O)CCC1(C(C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1.
What is the InChIKey of methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
The InChIKey is LREZIMYAENCYFV-DAWDDHHESA-N. The full InChI is InChI=1S/C20H38O5S2/c1-7-16(21)19(5,24)8-9-20(26-10-11-27-20)14(3)12-13(2)17(22)15(4)18(23)25-6/h13-17,21-22,24H,7-12H2,1-6H3/t13-,14?,15+,16-,17-,19+/m0/s1.
What are the key properties of methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate?
methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate has a molecular weight of 422.65 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-6-[2-[(3R,4S)-3,4-dihydroxy-3-methylhexyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate is sourced from PubChem (CID 23253356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).