(1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one

C40H55IO7S2Si — CID 11787786

IUPAC(1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one
SMILESCC[Si](CC)(CC)[C@]1(I)C[C@H]2O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](CC4(C)SCCCS4)O[C@@H]3C[C@@H]2O[C@@H]2CC(=O)O[C@@H]21
InChIInChI=1S/C40H55IO7S2Si/c1-5-51(6-2,7-3)40(41)24-32-29(45-31-22-34(42)48-38(31)40)21-30-36(47-32)37(44-26-28-17-12-9-13-18-28)35(43-25-27-15-10-8-11-16-27)33(46-30)23-39(4)49-19-14-20-50-39/h8-13,15-18,29-33,35-38H,5-7,14,19-26H2,1-4H3/t29-,30+,31+,32+,33-,35-,36+,37+,38-,40+/m0/s1
InChIKeyOHPMKXAYRBJNHR-VLXRLDGMSA-N
MW867.00 g/mol
LogP8.75
Rot. Bonds12

About (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one

(1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one (PubChem CID 11787786) has the molecular formula C40H55IO7S2Si and a molecular weight of 867.00 g/mol. Its IUPAC name is (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one.

Molecular Properties

Compound Name(1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one
PubChem CID11787786
Molecular FormulaC40H55IO7S2Si
Molecular Weight867.00 g/mol
Exact Mass866.22
IUPAC Name(1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one
SMILESCC[Si](CC)(CC)[C@]1(I)C[C@H]2O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](CC4(C)SCCCS4)O[C@@H]3C[C@@H]2O[C@@H]2CC(=O)O[C@@H]21
InChIInChI=1S/C40H55IO7S2Si/c1-5-51(6-2,7-3)40(41)24-32-29(45-31-22-34(42)48-38(31)40)21-30-36(47-32)37(44-26-28-17-12-9-13-18-28)35(43-25-27-15-10-8-11-16-27)33(46-30)23-39(4)49-19-14-20-50-39/h8-13,15-18,29-33,35-38H,5-7,14,19-26H2,1-4H3/t29-,30+,31+,32+,33-,35-,36+,37+,38-,40+/m0/s1
InChIKeyOHPMKXAYRBJNHR-VLXRLDGMSA-N
XLogP8.75
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.00
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one?
The IUPAC name of (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one (CID 11787786) is (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one.
What is the SMILES notation for (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one?
The canonical SMILES for (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one is CC[Si](CC)(CC)[C@]1(I)C[C@H]2O[C@H]3[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](CC4(C)SCCCS4)O[C@@H]3C[C@@H]2O[C@@H]2CC(=O)O[C@@H]21.
What is the InChIKey of (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one?
The InChIKey is OHPMKXAYRBJNHR-VLXRLDGMSA-N. The full InChI is InChI=1S/C40H55IO7S2Si/c1-5-51(6-2,7-3)40(41)24-32-29(45-31-22-34(42)48-38(31)40)21-30-36(47-32)37(44-26-28-17-12-9-13-18-28)35(43-25-27-15-10-8-11-16-27)33(46-30)23-39(4)49-19-14-20-50-39/h8-13,15-18,29-33,35-38H,5-7,14,19-26H2,1-4H3/t29-,30+,31+,32+,33-,35-,36+,37+,38-,40+/m0/s1.
What are the key properties of (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one?
(1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one has a molecular weight of 867.00 g/mol, XLogP of 8.75, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8S,10R,12R,13R,14S,15S,17R)-8-iodo-15-[(2-methyl-1,3-dithian-2-yl)methyl]-13,14-bis(phenylmethoxy)-8-triethylsilyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one is sourced from PubChem (CID 11787786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).