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

C41H56O6S2Si — CID 101106600

IUPACtriethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane
SMILESC#CCC1O[C@H]2C[C@H]3OC(CC4(C)SCCCS4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]2CC2([Si](CC)(CC)CC)OC12
InChIInChI=1S/C41H56O6S2Si/c1-6-17-31-39-41(47-39,50(7-2,8-3)9-4)26-34-32(44-31)24-33-37(46-34)38(43-28-30-20-14-11-15-21-30)36(42-27-29-18-12-10-13-19-29)35(45-33)25-40(5)48-22-16-23-49-40/h1,10-15,18-21,31-39H,7-9,16-17,22-28H2,2-5H3/t31?,32-,33+,34+,35?,36-,37+,38+,39?,41?/m0/s1
InChIKeyAUBVBPLNQVEEAG-LKUZBRKFSA-N
MW737.11 g/mol
LogP8.42
Rot. Bonds13

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

triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane (PubChem CID 101106600) has the molecular formula C41H56O6S2Si and a molecular weight of 737.11 g/mol. Its IUPAC name is triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane.

Molecular Properties

Compound Nametriethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane
PubChem CID101106600
Molecular FormulaC41H56O6S2Si
Molecular Weight737.11 g/mol
Exact Mass736.33
IUPAC Nametriethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane
SMILESC#CCC1O[C@H]2C[C@H]3OC(CC4(C)SCCCS4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]2CC2([Si](CC)(CC)CC)OC12
InChIInChI=1S/C41H56O6S2Si/c1-6-17-31-39-41(47-39,50(7-2,8-3)9-4)26-34-32(44-31)24-33-37(46-34)38(43-28-30-20-14-11-15-21-30)36(42-27-29-18-12-10-13-19-29)35(45-33)25-40(5)48-22-16-23-49-40/h1,10-15,18-21,31-39H,7-9,16-17,22-28H2,2-5H3/t31?,32-,33+,34+,35?,36-,37+,38+,39?,41?/m0/s1
InChIKeyAUBVBPLNQVEEAG-LKUZBRKFSA-N
XLogP8.42
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.11
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane?
The IUPAC name of triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane (CID 101106600) is triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane.
What is the SMILES notation for triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane?
The canonical SMILES for triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane is C#CCC1O[C@H]2C[C@H]3OC(CC4(C)SCCCS4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]2CC2([Si](CC)(CC)CC)OC12.
What is the InChIKey of triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane?
The InChIKey is AUBVBPLNQVEEAG-LKUZBRKFSA-N. The full InChI is InChI=1S/C41H56O6S2Si/c1-6-17-31-39-41(47-39,50(7-2,8-3)9-4)26-34-32(44-31)24-33-37(46-34)38(43-28-30-20-14-11-15-21-30)36(42-27-29-18-12-10-13-19-29)35(45-33)25-40(5)48-22-16-23-49-40/h1,10-15,18-21,31-39H,7-9,16-17,22-28H2,2-5H3/t31?,32-,33+,34+,35?,36-,37+,38+,39?,41?/m0/s1.
What are the key properties of triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane?
triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane has a molecular weight of 737.11 g/mol, XLogP of 8.42, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(1S,3R,6S,7R,8R,10R)-5-[(2-methyl-1,3-dithian-2-yl)methyl]-6,7-bis(phenylmethoxy)-15-prop-2-ynyl-4,9,13,16-tetraoxatetracyclo[8.6.0.03,8.012,14]hexadecan-12-yl]silane is sourced from PubChem (CID 101106600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).