(1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol

C16H28O6S — CID 10783947

IUPAC(1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
SMILESCCS[C@@H]1O[C@@H](C)[C@@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@H]2[C@H]1O
InChIInChI=1S/C16H28O6S/c1-5-23-14-11(17)13-12(10(2)20-14)21-15(18-3)8-6-7-9-16(15,19-4)22-13/h10-14,17H,5-9H2,1-4H3/t10-,11+,12-,13-,14-,15-,16-/m0/s1
InChIKeyCLTHSJMFEJLOIH-DWTGPMEZSA-N
MW348.46 g/mol
LogP1.89
Rot. Bonds4

About (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol

(1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol (PubChem CID 10783947) has the molecular formula C16H28O6S and a molecular weight of 348.46 g/mol. Its IUPAC name is (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol.

Molecular Properties

Compound Name(1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
PubChem CID10783947
Molecular FormulaC16H28O6S
Molecular Weight348.46 g/mol
Exact Mass348.16
IUPAC Name(1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
SMILESCCS[C@@H]1O[C@@H](C)[C@@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@H]2[C@H]1O
InChIInChI=1S/C16H28O6S/c1-5-23-14-11(17)13-12(10(2)20-14)21-15(18-3)8-6-7-9-16(15,19-4)22-13/h10-14,17H,5-9H2,1-4H3/t10-,11+,12-,13-,14-,15-,16-/m0/s1
InChIKeyCLTHSJMFEJLOIH-DWTGPMEZSA-N
XLogP1.89
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol with MolForge

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Related Compounds

(1R,3S,4S,7R,8S,10R)-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecane-6,7-diol
CID 10590599
(3aS,4R,6R,7R,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 67062942
(1S,3R,4R,6S,7S,8R,10S)-1,6,10-trimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
CID 10519586
(1R,3S,4S,6R,7R,8S,10S)-1,10-dimethoxy-4-methyl-6-phenylmethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
CID 162408764
(2S,3R,4R,5R,6S)-2-ethylsulfanyl-6-methyloxane-3,4,5-triol
CID 11138309
[(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,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol
CID 12016259
CID 162407441
CID 162407441
(6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71158680
(2R,3R,4S,5R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol
CID 140997218
(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390
(2S,5R)-2-(1,2-dihydroxyethyl)-5-ethylsulfanyloxolane-3,4-diol
CID 134975195

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol?
The IUPAC name of (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol (CID 10783947) is (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol.
What is the SMILES notation for (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol?
The canonical SMILES for (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol is CCS[C@@H]1O[C@@H](C)[C@@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@H]2[C@H]1O.
What is the InChIKey of (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol?
The InChIKey is CLTHSJMFEJLOIH-DWTGPMEZSA-N. The full InChI is InChI=1S/C16H28O6S/c1-5-23-14-11(17)13-12(10(2)20-14)21-15(18-3)8-6-7-9-16(15,19-4)22-13/h10-14,17H,5-9H2,1-4H3/t10-,11+,12-,13-,14-,15-,16-/m0/s1.
What are the key properties of (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol?
(1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol has a molecular weight of 348.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol is sourced from PubChem (CID 10783947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).