[(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate

C17H30O4S2 — CID 10904550

IUPAC[(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate
SMILESCCC[C@@H](C1SCCS1)[C@@H]1OC(C)(C)O[C@H](COC(C)=O)[C@H]1C
InChIInChI=1S/C17H30O4S2/c1-6-7-13(16-22-8-9-23-16)15-11(2)14(10-19-12(3)18)20-17(4,5)21-15/h11,13-16H,6-10H2,1-5H3/t11-,13-,14-,15-/m1/s1
InChIKeyMCHMFKKFZOANKD-NMFUWQPSSA-N
MW362.56 g/mol
LogP3.93
Rot. Bonds6

About [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate

[(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate (PubChem CID 10904550) has the molecular formula C17H30O4S2 and a molecular weight of 362.56 g/mol. Its IUPAC name is [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate
PubChem CID10904550
Molecular FormulaC17H30O4S2
Molecular Weight362.56 g/mol
Exact Mass362.16
IUPAC Name[(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate
SMILESCCC[C@@H](C1SCCS1)[C@@H]1OC(C)(C)O[C@H](COC(C)=O)[C@H]1C
InChIInChI=1S/C17H30O4S2/c1-6-7-13(16-22-8-9-23-16)15-11(2)14(10-19-12(3)18)20-17(4,5)21-15/h11,13-16H,6-10H2,1-5H3/t11-,13-,14-,15-/m1/s1
InChIKeyMCHMFKKFZOANKD-NMFUWQPSSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate with MolForge

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Related Compounds

(2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane
CID 11474487
[3,4-Diacetyloxy-5-[4-(formyloxymethyl)thiolan-2-yl]-2-methylhexyl] acetate
CID 58429808
[(3S,5R,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate
CID 58962264
[(4R,5R,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)propyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate
CID 60056995
[(3R,5S,6S)-3,4,5-triacetyloxy-6-[(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butyl]sulfanyloxan-2-yl]methyl acetate
CID 71166987
(4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 10903246
[(4S,5S,6S)-6-[(1R)-1-(1,3-dithiolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate
CID 13874743
(4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane
CID 122228341

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate?
The IUPAC name of [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate (CID 10904550) is [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate.
What is the SMILES notation for [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate?
The canonical SMILES for [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate is CCC[C@@H](C1SCCS1)[C@@H]1OC(C)(C)O[C@H](COC(C)=O)[C@H]1C.
What is the InChIKey of [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate?
The InChIKey is MCHMFKKFZOANKD-NMFUWQPSSA-N. The full InChI is InChI=1S/C17H30O4S2/c1-6-7-13(16-22-8-9-23-16)15-11(2)14(10-19-12(3)18)20-17(4,5)21-15/h11,13-16H,6-10H2,1-5H3/t11-,13-,14-,15-/m1/s1.
What are the key properties of [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate?
[(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate has a molecular weight of 362.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate is sourced from PubChem (CID 10904550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).