[(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

C30H36O9S — CID 10578993

IUPAC[(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
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]1OC(=O)c1ccccc1
InChIInChI=1S/C30H36O9S/c1-4-40-28-25(37-27(32)21-15-9-6-10-16-21)24-23(22(36-28)19-35-26(31)20-13-7-5-8-14-20)38-29(33-2)17-11-12-18-30(29,34-3)39-24/h5-10,13-16,22-25,28H,4,11-12,17-19H2,1-3H3/t22-,23-,24+,25+,28-,29+,30+/m1/s1
InChIKeyKUJKXBJPIDCXAR-MNSNFRGTSA-N
MW572.68 g/mol
LogP4.59
Rot. Bonds9

About [(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

[(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 (PubChem CID 10578993) has the molecular formula C30H36O9S and a molecular weight of 572.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10578993
Molecular FormulaC30H36O9S
Molecular Weight572.68 g/mol
Exact Mass572.21
IUPAC Name[(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
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]1OC(=O)c1ccccc1
InChIInChI=1S/C30H36O9S/c1-4-40-28-25(37-27(32)21-15-9-6-10-16-21)24-23(22(36-28)19-35-26(31)20-13-7-5-8-14-20)38-29(33-2)17-11-12-18-30(29,34-3)39-24/h5-10,13-16,22-25,28H,4,11-12,17-19H2,1-3H3/t22-,23-,24+,25+,28-,29+,30+/m1/s1
InChIKeyKUJKXBJPIDCXAR-MNSNFRGTSA-N
XLogP4.59
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
CID 126497699
[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 118241367
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate
CID 169247052
[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
CID 171040021
[(2R,3S,4S,5R)-3-benzoyloxy-5-benzylsulfanyl-4-hydroxyoxolan-2-yl]methyl benzoate
CID 131877463
[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
CID 100928492
(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate
CID 570155
methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 101157627
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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]1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is KUJKXBJPIDCXAR-MNSNFRGTSA-N. The full InChI is InChI=1S/C30H36O9S/c1-4-40-28-25(37-27(32)21-15-9-6-10-16-21)24-23(22(36-28)19-35-26(31)20-13-7-5-8-14-20)38-29(33-2)17-11-12-18-30(29,34-3)39-24/h5-10,13-16,22-25,28H,4,11-12,17-19H2,1-3H3/t22-,23-,24+,25+,28-,29+,30+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 572.68 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10578993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).