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

C19H36O4S2 — CID 23253278

IUPACmethyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
SMILESCC[C@H](O)CCCC1([C@@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1
InChIInChI=1S/C19H36O4S2/c1-6-16(20)8-7-9-19(24-10-11-25-19)14(3)12-13(2)17(21)15(4)18(22)23-5/h13-17,20-21H,6-12H2,1-5H3/t13-,14-,15+,16-,17-/m0/s1
InChIKeyCEVXDSGFBNLESG-KSWRQPAISA-N
MW392.63 g/mol
LogP3.94
Rot. Bonds11

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

methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate (PubChem CID 23253278) has the molecular formula C19H36O4S2 and a molecular weight of 392.63 g/mol. Its IUPAC name is methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
PubChem CID23253278
Molecular FormulaC19H36O4S2
Molecular Weight392.63 g/mol
Exact Mass392.21
IUPAC Namemethyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate
SMILESCC[C@H](O)CCCC1([C@@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1
InChIInChI=1S/C19H36O4S2/c1-6-16(20)8-7-9-19(24-10-11-25-19)14(3)12-13(2)17(21)15(4)18(22)23-5/h13-17,20-21H,6-12H2,1-5H3/t13-,14-,15+,16-,17-/m0/s1
InChIKeyCEVXDSGFBNLESG-KSWRQPAISA-N
XLogP3.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The IUPAC name of methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate (CID 23253278) is methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate.
What is the SMILES notation for methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The canonical SMILES for methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate is CC[C@H](O)CCCC1([C@@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC)SCCS1.
What is the InChIKey of methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
The InChIKey is CEVXDSGFBNLESG-KSWRQPAISA-N. The full InChI is InChI=1S/C19H36O4S2/c1-6-16(20)8-7-9-19(24-10-11-25-19)14(3)12-13(2)17(21)15(4)18(22)23-5/h13-17,20-21H,6-12H2,1-5H3/t13-,14-,15+,16-,17-/m0/s1.
What are the key properties of methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate?
methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate has a molecular weight of 392.63 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,6S)-3-hydroxy-6-[2-[(4S)-4-hydroxyhexyl]-1,3-dithiolan-2-yl]-2,4-dimethylheptanoate is sourced from PubChem (CID 23253278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).