[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate

C18H26O3S — CID 118241367

IUPAC[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1C
InChIInChI=1S/C18H26O3S/c1-5-22-18-14(4)12(2)13(3)16(21-18)11-20-17(19)15-9-7-6-8-10-15/h6-10,12-14,16,18H,5,11H2,1-4H3/t12-,13-,14?,16?,18-/m0/s1
InChIKeyDNVJHLDUMZWVEQ-SVTQDCBWSA-N
MW322.47 g/mol
LogP4.23
Rot. Bonds5

About [(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate

[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate (PubChem CID 118241367) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is [(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate
PubChem CID118241367
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Name[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1C
InChIInChI=1S/C18H26O3S/c1-5-22-18-14(4)12(2)13(3)16(21-18)11-20-17(19)15-9-7-6-8-10-15/h6-10,12-14,16,18H,5,11H2,1-4H3/t12-,13-,14?,16?,18-/m0/s1
InChIKeyDNVJHLDUMZWVEQ-SVTQDCBWSA-N
XLogP4.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
CID 126497699
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
2-ethylsulfanyl-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxane
CID 71142584
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(3S,4S,6S)-3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 165082631
[3,4,5-trimethyl-6-[2-(2-propoxyethoxy)ethoxy]oxan-2-yl]methyl benzoate
CID 76686162
[(3S,5S,6S)-3,5-dimethyl-4-(methylaminomethyl)-6-pyrimidin-2-ylsulfanyloxan-2-yl]methyl benzoate
CID 158354195
[(2S,3R,4S,5R)-5-bromo-4-fluoro-3-methyloxolan-2-yl]methyl benzoate
CID 139571779
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(1S,3R,4R,6R,7S,8S,10S)-7-benzoyloxy-6-ethylsulfanyl-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate
CID 10578993
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate (CID 118241367) is [(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate is CCS[C@@H]1OC(COC(=O)c2ccccc2)[C@@H](C)[C@H](C)C1C.
What is the InChIKey of [(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate?
The InChIKey is DNVJHLDUMZWVEQ-SVTQDCBWSA-N. The full InChI is InChI=1S/C18H26O3S/c1-5-22-18-14(4)12(2)13(3)16(21-18)11-20-17(19)15-9-7-6-8-10-15/h6-10,12-14,16,18H,5,11H2,1-4H3/t12-,13-,14?,16?,18-/m0/s1.
What are the key properties of [(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate?
[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate has a molecular weight of 322.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 118241367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).