2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol

C40H70O5SSi — CID 146032703

IUPAC2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol
SMILESCC[C@@H]1O[C@H](CCO)[C@@H](OC(C[C@@H](C)[C@]2(C)O[C@H](CC)[C@@H](C)C[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C)Sc2ccccc2)/C=C\C[C@H]1C
InChIInChI=1S/C40H70O5SSi/c1-13-34-30(9)19-18-22-36(37(42-34)23-24-41)43-39(46-33-20-16-15-17-21-33)26-32(11)40(12)38(25-31(10)35(14-2)44-40)45-47(27(3)4,28(5)6)29(7)8/h15-18,20-22,27-32,34-39,41H,13-14,19,23-26H2,1-12H3/b22-18-/t30-,31+,32-,34+,35-,36+,37-,38+,39?,40+/m1/s1
InChIKeyWRKIYCOVBSCYCX-YYGCLJKNSA-N
MW691.15 g/mol
LogP10.81
Rot. Bonds16

About 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol

2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol (PubChem CID 146032703) has the molecular formula C40H70O5SSi and a molecular weight of 691.15 g/mol. Its IUPAC name is 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol.

Molecular Properties

Compound Name2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol
PubChem CID146032703
Molecular FormulaC40H70O5SSi
Molecular Weight691.15 g/mol
Exact Mass690.47
IUPAC Name2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol
SMILESCC[C@@H]1O[C@H](CCO)[C@@H](OC(C[C@@H](C)[C@]2(C)O[C@H](CC)[C@@H](C)C[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C)Sc2ccccc2)/C=C\C[C@H]1C
InChIInChI=1S/C40H70O5SSi/c1-13-34-30(9)19-18-22-36(37(42-34)23-24-41)43-39(46-33-20-16-15-17-21-33)26-32(11)40(12)38(25-31(10)35(14-2)44-40)45-47(27(3)4,28(5)6)29(7)8/h15-18,20-22,27-32,34-39,41H,13-14,19,23-26H2,1-12H3/b22-18-/t30-,31+,32-,34+,35-,36+,37-,38+,39?,40+/m1/s1
InChIKeyWRKIYCOVBSCYCX-YYGCLJKNSA-N
XLogP10.81
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.15
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol?
The IUPAC name of 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol (CID 146032703) is 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol.
What is the SMILES notation for 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol?
The canonical SMILES for 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol is CC[C@@H]1O[C@H](CCO)[C@@H](OC(C[C@@H](C)[C@]2(C)O[C@H](CC)[C@@H](C)C[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C)Sc2ccccc2)/C=C\C[C@H]1C.
What is the InChIKey of 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol?
The InChIKey is WRKIYCOVBSCYCX-YYGCLJKNSA-N. The full InChI is InChI=1S/C40H70O5SSi/c1-13-34-30(9)19-18-22-36(37(42-34)23-24-41)43-39(46-33-20-16-15-17-21-33)26-32(11)40(12)38(25-31(10)35(14-2)44-40)45-47(27(3)4,28(5)6)29(7)8/h15-18,20-22,27-32,34-39,41H,13-14,19,23-26H2,1-12H3/b22-18-/t30-,31+,32-,34+,35-,36+,37-,38+,39?,40+/m1/s1.
What are the key properties of 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol?
2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol has a molecular weight of 691.15 g/mol, XLogP of 10.81, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5Z,7S,8R)-2-ethyl-7-[(3R)-3-[(2S,3S,5S,6R)-6-ethyl-2,5-dimethyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]-1-phenylsulfanylbutoxy]-3-methyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]ethanol is sourced from PubChem (CID 146032703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).