[(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate

C29H30O4S — CID 138514704

IUPAC[(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate
SMILESC[C@]1(Cc2ccccc2)C[C@H]2CO[C@H](O2)[C@H]1OC(=O)CC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C29H30O4S/c1-29(18-21-11-5-2-6-12-21)19-23-20-31-28(32-23)27(29)33-26(30)17-25(22-13-7-3-8-14-22)34-24-15-9-4-10-16-24/h2-16,23,25,27-28H,17-20H2,1H3/t23-,25?,27+,28+,29-/m0/s1
InChIKeyJMDPAUJKBXYSDO-SJVMMIAYSA-N
MW474.62 g/mol
LogP6.22
Rot. Bonds8

About [(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate

[(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate (PubChem CID 138514704) has the molecular formula C29H30O4S and a molecular weight of 474.62 g/mol. Its IUPAC name is [(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate
PubChem CID138514704
Molecular FormulaC29H30O4S
Molecular Weight474.62 g/mol
Exact Mass474.19
IUPAC Name[(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate
SMILESC[C@]1(Cc2ccccc2)C[C@H]2CO[C@H](O2)[C@H]1OC(=O)CC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C29H30O4S/c1-29(18-21-11-5-2-6-12-21)19-23-20-31-28(32-23)27(29)33-26(30)17-25(22-13-7-3-8-14-22)34-24-15-9-4-10-16-24/h2-16,23,25,27-28H,17-20H2,1H3/t23-,25?,27+,28+,29-/m0/s1
InChIKeyJMDPAUJKBXYSDO-SJVMMIAYSA-N
XLogP6.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate?
The IUPAC name of [(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate (CID 138514704) is [(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate.
What is the SMILES notation for [(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate?
The canonical SMILES for [(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate is C[C@]1(Cc2ccccc2)C[C@H]2CO[C@H](O2)[C@H]1OC(=O)CC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate?
The InChIKey is JMDPAUJKBXYSDO-SJVMMIAYSA-N. The full InChI is InChI=1S/C29H30O4S/c1-29(18-21-11-5-2-6-12-21)19-23-20-31-28(32-23)27(29)33-26(30)17-25(22-13-7-3-8-14-22)34-24-15-9-4-10-16-24/h2-16,23,25,27-28H,17-20H2,1H3/t23-,25?,27+,28+,29-/m0/s1.
What are the key properties of [(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate?
[(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate has a molecular weight of 474.62 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5R)-3-benzyl-3-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 3-phenyl-3-phenylsulfanylpropanoate is sourced from PubChem (CID 138514704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).