2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde

C40H56O7S2Si — CID 101098547

IUPAC2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde
SMILESCC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](CC5(C)SCCCS5)O[C@@H]4C[C@@H]3O[C@H](CC=O)[C@@H]1O2
InChIInChI=1S/C40H56O7S2Si/c1-5-50(6-2,7-3)40-25-33-31(44-30(19-20-41)38(40)47-40)23-32-36(46-33)37(43-27-29-17-12-9-13-18-29)35(42-26-28-15-10-8-11-16-28)34(45-32)24-39(4)48-21-14-22-49-39/h8-13,15-18,20,30-38H,5-7,14,19,21-27H2,1-4H3/t30-,31+,32-,33-,34+,35+,36-,37-,38+,40+/m1/s1
InChIKeyFSAQAJVLDFMHEM-FNIWYXLDSA-N
MW741.10 g/mol
LogP7.99
Rot. Bonds14

About 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde

2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde (PubChem CID 101098547) has the molecular formula C40H56O7S2Si and a molecular weight of 741.10 g/mol. Its IUPAC name is 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde
PubChem CID101098547
Molecular FormulaC40H56O7S2Si
Molecular Weight741.10 g/mol
Exact Mass740.32
IUPAC Name2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde
SMILESCC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](CC5(C)SCCCS5)O[C@@H]4C[C@@H]3O[C@H](CC=O)[C@@H]1O2
InChIInChI=1S/C40H56O7S2Si/c1-5-50(6-2,7-3)40-25-33-31(44-30(19-20-41)38(40)47-40)23-32-36(46-33)37(43-27-29-17-12-9-13-18-29)35(42-26-28-15-10-8-11-16-28)34(45-32)24-39(4)48-21-14-22-49-39/h8-13,15-18,20,30-38H,5-7,14,19,21-27H2,1-4H3/t30-,31+,32-,33-,34+,35+,36-,37-,38+,40+/m1/s1
InChIKeyFSAQAJVLDFMHEM-FNIWYXLDSA-N
XLogP7.99
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.10
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde?
The IUPAC name of 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde (CID 101098547) is 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde is CC[Si](CC)(CC)[C@@]12C[C@H]3O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](CC5(C)SCCCS5)O[C@@H]4C[C@@H]3O[C@H](CC=O)[C@@H]1O2.
What is the InChIKey of 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde?
The InChIKey is FSAQAJVLDFMHEM-FNIWYXLDSA-N. The full InChI is InChI=1S/C40H56O7S2Si/c1-5-50(6-2,7-3)40-25-33-31(44-30(19-20-41)38(40)47-40)23-32-36(46-33)37(43-27-29-17-12-9-13-18-29)35(42-26-28-15-10-8-11-16-28)34(45-32)24-39(4)48-21-14-22-49-39/h8-13,15-18,20,30-38H,5-7,14,19,21-27H2,1-4H3/t30-,31+,32-,33-,34+,35+,36-,37-,38+,40+/m1/s1.
What are the key properties of 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde?
2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde has a molecular weight of 741.10 g/mol, XLogP of 7.99, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,5S,6S,7R,8R,10R,12S,14S,15R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-12-triethylsilyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-15-yl]acetaldehyde is sourced from PubChem (CID 101098547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).