(1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane

C18H30O4S — CID 134882497

IUPAC(1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane
SMILESCCS[C@@]12CC[C@@H]3OCCC[C@H]3O[C@H]1CC[C@H]1OCCC[C@@H]1O2
InChIInChI=1S/C18H30O4S/c1-2-23-18-10-9-14-15(5-3-11-20-14)21-17(18)8-7-13-16(22-18)6-4-12-19-13/h13-17H,2-12H2,1H3/t13-,14+,15-,16+,17+,18+/m1/s1
InChIKeyNMIBTYCJPCBVON-UFYUIRFASA-N
MW342.50 g/mol
LogP3.52
Rot. Bonds2

About (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane

(1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane (PubChem CID 134882497) has the molecular formula C18H30O4S and a molecular weight of 342.50 g/mol. Its IUPAC name is (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane.

Molecular Properties

Compound Name(1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane
PubChem CID134882497
Molecular FormulaC18H30O4S
Molecular Weight342.50 g/mol
Exact Mass342.19
IUPAC Name(1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane
SMILESCCS[C@@]12CC[C@@H]3OCCC[C@H]3O[C@H]1CC[C@H]1OCCC[C@@H]1O2
InChIInChI=1S/C18H30O4S/c1-2-23-18-10-9-14-15(5-3-11-20-14)21-17(18)8-7-13-16(22-18)6-4-12-19-13/h13-17H,2-12H2,1H3/t13-,14+,15-,16+,17+,18+/m1/s1
InChIKeyNMIBTYCJPCBVON-UFYUIRFASA-N
XLogP3.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane with MolForge

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Related Compounds

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CID 101162206
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CID 10965574
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CID 121404200
(2S,3R,4aS,8aR)-2-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
CID 10888666
5-(oxolan-2-yl)oxolane-2-carboxylic acid
CID 71756387
4-butyl-2-(oxolan-2-yl)-1,3-dioxolane
CID 54162884
[(2'R,3'S,4aS,8aR)-2'-methyl-2'-trimethylsilylspiro[4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2,5'-oxolane]-3'-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane?
The IUPAC name of (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane (CID 134882497) is (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane.
What is the SMILES notation for (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane?
The canonical SMILES for (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane is CCS[C@@]12CC[C@@H]3OCCC[C@H]3O[C@H]1CC[C@H]1OCCC[C@@H]1O2.
What is the InChIKey of (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane?
The InChIKey is NMIBTYCJPCBVON-UFYUIRFASA-N. The full InChI is InChI=1S/C18H30O4S/c1-2-23-18-10-9-14-15(5-3-11-20-14)21-17(18)8-7-13-16(22-18)6-4-12-19-13/h13-17H,2-12H2,1H3/t13-,14+,15-,16+,17+,18+/m1/s1.
What are the key properties of (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane?
(1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane has a molecular weight of 342.50 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,11S,13R,18S)-1-ethylsulfanyl-2,7,12,17-tetraoxatetracyclo[9.9.0.03,8.013,18]icosane is sourced from PubChem (CID 134882497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).