methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate

C20H30O4S2 — CID 101074785

IUPACmethyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
SMILESCOC(=O)C[C@@H](O)[C@@H](C)[C@@H](OCc1ccccc1)[C@H](C)C1SCCCS1
InChIInChI=1S/C20H30O4S2/c1-14(17(21)12-18(22)23-3)19(15(2)20-25-10-7-11-26-20)24-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17,19-21H,7,10-13H2,1-3H3/t14-,15+,17-,19-/m1/s1
InChIKeyWYMZOAROCWOWFN-LORHWOILSA-N
MW398.59 g/mol
LogP3.96
Rot. Bonds9

About methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate

methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate (PubChem CID 101074785) has the molecular formula C20H30O4S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate.

Molecular Properties

Compound Namemethyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
PubChem CID101074785
Molecular FormulaC20H30O4S2
Molecular Weight398.59 g/mol
Exact Mass398.16
IUPAC Namemethyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
SMILESCOC(=O)C[C@@H](O)[C@@H](C)[C@@H](OCc1ccccc1)[C@H](C)C1SCCCS1
InChIInChI=1S/C20H30O4S2/c1-14(17(21)12-18(22)23-3)19(15(2)20-25-10-7-11-26-20)24-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17,19-21H,7,10-13H2,1-3H3/t14-,15+,17-,19-/m1/s1
InChIKeyWYMZOAROCWOWFN-LORHWOILSA-N
XLogP3.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate with MolForge

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Related Compounds

methyl (3R,4R,5S,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074789
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
(2S,3S,4R,5R)-1-(1,3-dithian-2-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexane-1,5-diol
CID 18637750
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one
CID 11045443
(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 71658825
(2S,3S,4R,5S)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 71659574
(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 71659850
methyl 4-bromo-3-phenylmethoxybutanoate
CID 23256163
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate
CID 123560348

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate?
The IUPAC name of methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate (CID 101074785) is methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate.
What is the SMILES notation for methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate?
The canonical SMILES for methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate is COC(=O)C[C@@H](O)[C@@H](C)[C@@H](OCc1ccccc1)[C@H](C)C1SCCCS1.
What is the InChIKey of methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate?
The InChIKey is WYMZOAROCWOWFN-LORHWOILSA-N. The full InChI is InChI=1S/C20H30O4S2/c1-14(17(21)12-18(22)23-3)19(15(2)20-25-10-7-11-26-20)24-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17,19-21H,7,10-13H2,1-3H3/t14-,15+,17-,19-/m1/s1.
What are the key properties of methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate?
methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate has a molecular weight of 398.59 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate is sourced from PubChem (CID 101074785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).