2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde

C44H60O8S2Si — CID 11308839

IUPAC2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde
SMILESCC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4C[C@H]5O[C@@H](CC6(C)SCCCS6)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H]5O[C@@H]4C=C[C@@H]3O[C@H](CC=O)[C@@H]1O2
InChIInChI=1S/C44H60O8S2Si/c1-5-55(6-2,7-3)44-27-37-33(48-34(21-22-45)42(44)52-44)20-19-32-35(49-37)25-36-40(51-32)41(47-29-31-17-12-9-13-18-31)39(46-28-30-15-10-8-11-16-30)38(50-36)26-43(4)53-23-14-24-54-43/h8-13,15-20,22,32-42H,5-7,14,21,23-29H2,1-4H3/t32-,33+,34-,35+,36-,37-,38+,39+,40-,41-,42+,44+/m1/s1
InChIKeyLCMRVNBAQUINTL-JDZZZSPSSA-N
MW809.18 g/mol
LogP8.31
Rot. Bonds14

About 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde

2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde (PubChem CID 11308839) has the molecular formula C44H60O8S2Si and a molecular weight of 809.18 g/mol. Its IUPAC name is 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde
PubChem CID11308839
Molecular FormulaC44H60O8S2Si
Molecular Weight809.18 g/mol
Exact Mass808.35
IUPAC Name2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde
SMILESCC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4C[C@H]5O[C@@H](CC6(C)SCCCS6)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H]5O[C@@H]4C=C[C@@H]3O[C@H](CC=O)[C@@H]1O2
InChIInChI=1S/C44H60O8S2Si/c1-5-55(6-2,7-3)44-27-37-33(48-34(21-22-45)42(44)52-44)20-19-32-35(49-37)25-36-40(51-32)41(47-29-31-17-12-9-13-18-31)39(46-28-30-15-10-8-11-16-30)38(50-36)26-43(4)53-23-14-24-54-43/h8-13,15-20,22,32-42H,5-7,14,21,23-29H2,1-4H3/t32-,33+,34-,35+,36-,37-,38+,39+,40-,41-,42+,44+/m1/s1
InChIKeyLCMRVNBAQUINTL-JDZZZSPSSA-N
XLogP8.31
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.18
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde?
The IUPAC name of 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde (CID 11308839) is 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde is CC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4C[C@H]5O[C@@H](CC6(C)SCCCS6)[C@H](OCc6ccccc6)[C@@H](OCc6ccccc6)[C@@H]5O[C@@H]4C=C[C@@H]3O[C@H](CC=O)[C@@H]1O2.
What is the InChIKey of 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde?
The InChIKey is LCMRVNBAQUINTL-JDZZZSPSSA-N. The full InChI is InChI=1S/C44H60O8S2Si/c1-5-55(6-2,7-3)44-27-37-33(48-34(21-22-45)42(44)52-44)20-19-32-35(49-37)25-36-40(51-32)41(47-29-31-17-12-9-13-18-31)39(46-28-30-15-10-8-11-16-30)38(50-36)26-43(4)53-23-14-24-54-43/h8-13,15-20,22,32-42H,5-7,14,21,23-29H2,1-4H3/t32-,33+,34-,35+,36-,37-,38+,39+,40-,41-,42+,44+/m1/s1.
What are the key properties of 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde?
2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde has a molecular weight of 809.18 g/mol, XLogP of 8.31, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde is sourced from PubChem (CID 11308839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).