[(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate

C25H28O8S — CID 164685099

IUPAC[(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate
SMILESCC(=O)OC1C[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C[C@H]2O[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H28O8S/c1-16(26)30-22-13-19-20(32-24(22)15-34(27,28)18-10-6-3-7-11-18)12-21-23(31-19)14-29-25(33-21)17-8-4-2-5-9-17/h2-11,19-25H,12-15H2,1H3/t19-,20+,21-,22?,23+,24-,25+/m0/s1
InChIKeyZEWMEVCPVRDMIE-XRSDFAFNSA-N
MW488.56 g/mol
LogP2.82
Rot. Bonds5

About [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate

[(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate (PubChem CID 164685099) has the molecular formula C25H28O8S and a molecular weight of 488.56 g/mol. Its IUPAC name is [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate
PubChem CID164685099
Molecular FormulaC25H28O8S
Molecular Weight488.56 g/mol
Exact Mass488.15
IUPAC Name[(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate
SMILESCC(=O)OC1C[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C[C@H]2O[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H28O8S/c1-16(26)30-22-13-19-20(32-24(22)15-34(27,28)18-10-6-3-7-11-18)12-21-23(31-19)14-29-25(33-21)17-8-4-2-5-9-17/h2-11,19-25H,12-15H2,1H3/t19-,20+,21-,22?,23+,24-,25+/m0/s1
InChIKeyZEWMEVCPVRDMIE-XRSDFAFNSA-N
XLogP2.82
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate with MolForge

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Related Compounds

ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
ethyl 8-hydroxy-3-methyl-1-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312785
ethyl 6-(hydroxymethyl)-3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312718
Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
ethyl 7-hydroxy-3-methyl-1-oxo-8-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312742
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716
Phenyl bzac4Glu
CID 16131344
4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthobenzoate
CID 139060699
(6-Ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 72773025
[(6R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126713895
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 135035711

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate?
The IUPAC name of [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate (CID 164685099) is [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate.
What is the SMILES notation for [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate?
The canonical SMILES for [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate is CC(=O)OC1C[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C[C@H]2O[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate?
The InChIKey is ZEWMEVCPVRDMIE-XRSDFAFNSA-N. The full InChI is InChI=1S/C25H28O8S/c1-16(26)30-22-13-19-20(32-24(22)15-34(27,28)18-10-6-3-7-11-18)12-21-23(31-19)14-29-25(33-21)17-8-4-2-5-9-17/h2-11,19-25H,12-15H2,1H3/t19-,20+,21-,22?,23+,24-,25+/m0/s1.
What are the key properties of [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate?
[(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate has a molecular weight of 488.56 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6R,8S,10R,12R)-12-(benzenesulfonylmethyl)-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl] acetate is sourced from PubChem (CID 164685099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).