tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane

C40H52O5S2Si — CID 10723442

IUPACtert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane
SMILESC=C1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C40H52O5S2Si/c1-30-36(37(31-18-10-7-11-19-31)45-48(5,6)38(2,3)4)44-40(27-17-21-33(43-40)29-47-35-24-14-9-15-25-35)39(41-30)26-16-20-32(42-39)28-46-34-22-12-8-13-23-34/h7-15,18-19,22-25,32-33,36-37H,1,16-17,20-21,26-29H2,2-6H3/t32-,33-,36-,37+,39+,40-/m1/s1
InChIKeyLZNTWXQAUPTJED-LMZVQETESA-N
MW705.07 g/mol
LogP10.79
Rot. Bonds10

About tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane

tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane (PubChem CID 10723442) has the molecular formula C40H52O5S2Si and a molecular weight of 705.07 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane
PubChem CID10723442
Molecular FormulaC40H52O5S2Si
Molecular Weight705.07 g/mol
Exact Mass704.30
IUPAC Nametert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane
SMILESC=C1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C40H52O5S2Si/c1-30-36(37(31-18-10-7-11-19-31)45-48(5,6)38(2,3)4)44-40(27-17-21-33(43-40)29-47-35-24-14-9-15-25-35)39(41-30)26-16-20-32(42-39)28-46-34-22-12-8-13-23-34/h7-15,18-19,22-25,32-33,36-37H,1,16-17,20-21,26-29H2,2-6H3/t32-,33-,36-,37+,39+,40-/m1/s1
InChIKeyLZNTWXQAUPTJED-LMZVQETESA-N
XLogP10.79
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.07
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane (CID 10723442) is tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane is C=C1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane?
The InChIKey is LZNTWXQAUPTJED-LMZVQETESA-N. The full InChI is InChI=1S/C40H52O5S2Si/c1-30-36(37(31-18-10-7-11-19-31)45-48(5,6)38(2,3)4)44-40(27-17-21-33(43-40)29-47-35-24-14-9-15-25-35)39(41-30)26-16-20-32(42-39)28-46-34-22-12-8-13-23-34/h7-15,18-19,22-25,32-33,36-37H,1,16-17,20-21,26-29H2,2-6H3/t32-,33-,36-,37+,39+,40-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane?
tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane has a molecular weight of 705.07 g/mol, XLogP of 10.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(S)-[(4R,6S,7R,11R,15S)-14-methylidene-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-yl]-phenylmethoxy]silane is sourced from PubChem (CID 10723442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).