methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate

C16H30O5S2 — CID 71503849

IUPACmethyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate
SMILESCC[C@H](CO)[C@H](O)CC1(CCC[C@H](O)CC(=O)OC)SCCS1
InChIInChI=1S/C16H30O5S2/c1-3-12(11-17)14(19)10-16(22-7-8-23-16)6-4-5-13(18)9-15(20)21-2/h12-14,17-19H,3-11H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyZURFFKABMASFAS-HZSPNIEDSA-N
MW366.55 g/mol
LogP2.03
Rot. Bonds11

About methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate

methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate (PubChem CID 71503849) has the molecular formula C16H30O5S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate
PubChem CID71503849
Molecular FormulaC16H30O5S2
Molecular Weight366.55 g/mol
Exact Mass366.15
IUPAC Namemethyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate
SMILESCC[C@H](CO)[C@H](O)CC1(CCC[C@H](O)CC(=O)OC)SCCS1
InChIInChI=1S/C16H30O5S2/c1-3-12(11-17)14(19)10-16(22-7-8-23-16)6-4-5-13(18)9-15(20)21-2/h12-14,17-19H,3-11H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyZURFFKABMASFAS-HZSPNIEDSA-N
XLogP2.03
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate?
The IUPAC name of methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate (CID 71503849) is methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate.
What is the SMILES notation for methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate?
The canonical SMILES for methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate is CC[C@H](CO)[C@H](O)CC1(CCC[C@H](O)CC(=O)OC)SCCS1.
What is the InChIKey of methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate?
The InChIKey is ZURFFKABMASFAS-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H30O5S2/c1-3-12(11-17)14(19)10-16(22-7-8-23-16)6-4-5-13(18)9-15(20)21-2/h12-14,17-19H,3-11H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate?
methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate has a molecular weight of 366.55 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroxy-6-[2-[(2R,3R)-2-hydroxy-3-(hydroxymethyl)pentyl]-1,3-dithiolan-2-yl]hexanoate is sourced from PubChem (CID 71503849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).