(2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate

C20H38O6S2 — CID 91110428

IUPAC(2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate
SMILESCC(=O)OC(COC(=O)CCC(C)C(SCC(O)CO)C(C)C)CSC(C)C
InChIInChI=1S/C20H38O6S2/c1-13(2)20(28-11-17(23)9-21)15(5)7-8-19(24)25-10-18(26-16(6)22)12-27-14(3)4/h13-15,17-18,20-21,23H,7-12H2,1-6H3
InChIKeyNGCZBZMNTRSGTD-UHFFFAOYSA-N
MW438.65 g/mol
LogP3.13
Rot. Bonds15

About (2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate

(2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate (PubChem CID 91110428) has the molecular formula C20H38O6S2 and a molecular weight of 438.65 g/mol. Its IUPAC name is (2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate.

Molecular Properties

Compound Name(2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate
PubChem CID91110428
Molecular FormulaC20H38O6S2
Molecular Weight438.65 g/mol
Exact Mass438.21
IUPAC Name(2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate
SMILESCC(=O)OC(COC(=O)CCC(C)C(SCC(O)CO)C(C)C)CSC(C)C
InChIInChI=1S/C20H38O6S2/c1-13(2)20(28-11-17(23)9-21)15(5)7-8-19(24)25-10-18(26-16(6)22)12-27-14(3)4/h13-15,17-18,20-21,23H,7-12H2,1-6H3
InChIKeyNGCZBZMNTRSGTD-UHFFFAOYSA-N
XLogP3.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6,7-Bis(palmitoyloxy)-2-methyl-4-thiaheptanoic acid
CID 10532476
[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate
CID 13005872
Methyl 7-[2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]-2-methylheptanoate
CID 20333512
12-(2-Methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid
CID 20547392
Ethyl 7-[2-(2-hydroxynonylsulfanyl)-5-oxocyclopentyl]heptanoate
CID 21565858
Decyl 7-[2-hydroxy-5-(2-hydroxyheptylsulfanyl)cyclopentyl]heptanoate
CID 21565885
Ethyl 5-[2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]pentanoate
CID 21565895
Decyl 7-[2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]heptanoate
CID 21565923
Ethyl 8-[2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]octanoate
CID 21565935
Ethyl 7-[2-hydroxy-5-(2-hydroxynonylsulfanyl)cyclopentyl]heptanoate
CID 21565970
Ethyl 5-[2-(2-hydroxynonylsulfanyl)-5-oxocyclopentyl]pentanoate
CID 21565985
Ethyl 6-[2-(2-hydroxynonylsulfanyl)-5-oxocyclopentyl]hexanoate
CID 21566063

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate?
The IUPAC name of (2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate (CID 91110428) is (2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate.
What is the SMILES notation for (2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate?
The canonical SMILES for (2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate is CC(=O)OC(COC(=O)CCC(C)C(SCC(O)CO)C(C)C)CSC(C)C.
What is the InChIKey of (2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate?
The InChIKey is NGCZBZMNTRSGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6S2/c1-13(2)20(28-11-17(23)9-21)15(5)7-8-19(24)25-10-18(26-16(6)22)12-27-14(3)4/h13-15,17-18,20-21,23H,7-12H2,1-6H3.
What are the key properties of (2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate?
(2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate has a molecular weight of 438.65 g/mol, XLogP of 3.13, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate is sourced from PubChem (CID 91110428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).