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

C23H32O8S — CID 10576251

IUPAC[(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate
SMILESCCS[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2[C@@H]1O
InChIInChI=1S/C23H32O8S/c1-4-32-21-17(24)19-18(16(29-21)14-28-20(25)15-10-6-5-7-11-15)30-22(26-2)12-8-9-13-23(22,27-3)31-19/h5-7,10-11,16-19,21,24H,4,8-9,12-14H2,1-3H3/t16-,17+,18-,19-,21-,22+,23+/m1/s1
InChIKeyUWXCSYSKIWWXAM-UCKAWJCSSA-N
MW468.57 g/mol
LogP2.73
Rot. Bonds7

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

[(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate (PubChem CID 10576251) has the molecular formula C23H32O8S and a molecular weight of 468.57 g/mol. Its IUPAC name is [(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate
PubChem CID10576251
Molecular FormulaC23H32O8S
Molecular Weight468.57 g/mol
Exact Mass468.18
IUPAC Name[(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate
SMILESCCS[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2[C@@H]1O
InChIInChI=1S/C23H32O8S/c1-4-32-21-17(24)19-18(16(29-21)14-28-20(25)15-10-6-5-7-11-15)30-22(26-2)12-8-9-13-23(22,27-3)31-19/h5-7,10-11,16-19,21,24H,4,8-9,12-14H2,1-3H3/t16-,17+,18-,19-,21-,22+,23+/m1/s1
InChIKeyUWXCSYSKIWWXAM-UCKAWJCSSA-N
XLogP2.73
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate?
The IUPAC name of [(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate (CID 10576251) is [(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate.
What is the SMILES notation for [(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate?
The canonical SMILES for [(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate is CCS[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H]2O[C@@]3(OC)CCCC[C@]3(OC)O[C@@H]2[C@@H]1O.
What is the InChIKey of [(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate?
The InChIKey is UWXCSYSKIWWXAM-UCKAWJCSSA-N. The full InChI is InChI=1S/C23H32O8S/c1-4-32-21-17(24)19-18(16(29-21)14-28-20(25)15-10-6-5-7-11-15)30-22(26-2)12-8-9-13-23(22,27-3)31-19/h5-7,10-11,16-19,21,24H,4,8-9,12-14H2,1-3H3/t16-,17+,18-,19-,21-,22+,23+/m1/s1.
What are the key properties of [(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate?
[(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate has a molecular weight of 468.57 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate is sourced from PubChem (CID 10576251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).