2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate

C30H58O8S — CID 158714041

IUPAC2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate
SMILESCCC1OC(OCCC(=O)OC)C(C)C(C)C1C.CCSC1OC(CC)C(C)C(C)C1C.COC(=O)CCO
InChIInChI=1S/C14H26O4.C12H24OS.C4H8O3/c1-6-12-10(3)9(2)11(4)14(18-12)17-8-7-13(15)16-5;1-6-11-9(4)8(3)10(5)12(13-11)14-7-2;1-7-4(6)2-3-5/h9-12,14H,6-8H2,1-5H3;8-12H,6-7H2,1-5H3;5H,2-3H2,1H3
InChIKeyIJBWSPRUDXETMP-UHFFFAOYSA-N
MW578.85 g/mol
LogP5.93
Rot. Bonds10

About 2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate

2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate (PubChem CID 158714041) has the molecular formula C30H58O8S and a molecular weight of 578.85 g/mol. Its IUPAC name is 2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate.

Molecular Properties

Compound Name2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate
PubChem CID158714041
Molecular FormulaC30H58O8S
Molecular Weight578.85 g/mol
Exact Mass578.39
IUPAC Name2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate
SMILESCCC1OC(OCCC(=O)OC)C(C)C(C)C1C.CCSC1OC(CC)C(C)C(C)C1C.COC(=O)CCO
InChIInChI=1S/C14H26O4.C12H24OS.C4H8O3/c1-6-12-10(3)9(2)11(4)14(18-12)17-8-7-13(15)16-5;1-6-11-9(4)8(3)10(5)12(13-11)14-7-2;1-7-4(6)2-3-5/h9-12,14H,6-8H2,1-5H3;8-12H,6-7H2,1-5H3;5H,2-3H2,1H3
InChIKeyIJBWSPRUDXETMP-UHFFFAOYSA-N
XLogP5.93
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one
CID 155642872
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
(3R,5R)-2-ethyl-3,4,5-trimethyl-6-(3-methylbutoxy)oxane
CID 122599309
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate
CID 162021489
[(2R,4S,5S)-6-ethyl-2-[2-(2-hydroxyethyldisulfanyl)ethoxy]-4,5-dimethyloxan-3-yl] acetate
CID 130327848
1-[(3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-N-methylmethanamine
CID 118460692
2-[[2-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyacetyl]amino]acetic acid
CID 118668933
S-[4-[3-[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-[[(2R,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-4-oxobutyl] ethanethioate
CID 58311885
S-[2-[3-[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-[[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]-3,4,5-trimethyloxan-2-yl]oxypropylamino]-2-oxoethyl] ethanethioate
CID 123461505
(4-nitrophenyl) 6-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]sulfanylhexanoate
CID 89254869
methane;methyl 3-hydroxypropanoate
CID 165023436

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate?
The IUPAC name of 2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate (CID 158714041) is 2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate.
What is the SMILES notation for 2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate?
The canonical SMILES for 2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate is CCC1OC(OCCC(=O)OC)C(C)C(C)C1C.CCSC1OC(CC)C(C)C(C)C1C.COC(=O)CCO.
What is the InChIKey of 2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate?
The InChIKey is IJBWSPRUDXETMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C12H24OS.C4H8O3/c1-6-12-10(3)9(2)11(4)14(18-12)17-8-7-13(15)16-5;1-6-11-9(4)8(3)10(5)12(13-11)14-7-2;1-7-4(6)2-3-5/h9-12,14H,6-8H2,1-5H3;8-12H,6-7H2,1-5H3;5H,2-3H2,1H3.
What are the key properties of 2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate?
2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate has a molecular weight of 578.85 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-ethylsulfanyl-3,4,5-trimethyloxane;methyl 3-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxypropanoate;methyl 3-hydroxypropanoate is sourced from PubChem (CID 158714041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).