(1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene

C25H37NO3SSi — CID 11340132

IUPAC(1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene
SMILESC/C1=C/[C@@H]2[C@@H](CO[Si]2(C(C)C)C(C)C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C/C2=C/C1
InChIInChI=1S/C25H37NO3SSi/c1-17(2)31(18(3)4)25-13-20(6)7-10-21-14-26(15-23(21)24(25)16-29-31)30(27,28)22-11-8-19(5)9-12-22/h8-13,17-18,23-25H,7,14-16H2,1-6H3/b20-13-,21-10-/t23-,24+,25-/m1/s1
InChIKeyFYXJLKLPRYZNET-MQRZXRHISA-N
MW459.73 g/mol
LogP5.67
Rot. Bonds4

About (1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene

(1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene (PubChem CID 11340132) has the molecular formula C25H37NO3SSi and a molecular weight of 459.73 g/mol. Its IUPAC name is (1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene.

Molecular Properties

Compound Name(1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene
PubChem CID11340132
Molecular FormulaC25H37NO3SSi
Molecular Weight459.73 g/mol
Exact Mass459.23
IUPAC Name(1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene
SMILESC/C1=C/[C@@H]2[C@@H](CO[Si]2(C(C)C)C(C)C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C/C2=C/C1
InChIInChI=1S/C25H37NO3SSi/c1-17(2)31(18(3)4)25-13-20(6)7-10-21-14-26(15-23(21)24(25)16-29-31)30(27,28)22-11-8-19(5)9-12-22/h8-13,17-18,23-25H,7,14-16H2,1-6H3/b20-13-,21-10-/t23-,24+,25-/m1/s1
InChIKeyFYXJLKLPRYZNET-MQRZXRHISA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.73
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene?
The IUPAC name of (1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene (CID 11340132) is (1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene.
What is the SMILES notation for (1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene?
The canonical SMILES for (1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene is C/C1=C/[C@@H]2[C@@H](CO[Si]2(C(C)C)C(C)C)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C/C2=C/C1.
What is the InChIKey of (1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene?
The InChIKey is FYXJLKLPRYZNET-MQRZXRHISA-N. The full InChI is InChI=1S/C25H37NO3SSi/c1-17(2)31(18(3)4)25-13-20(6)7-10-21-14-26(15-23(21)24(25)16-29-31)30(27,28)22-11-8-19(5)9-12-22/h8-13,17-18,23-25H,7,14-16H2,1-6H3/b20-13-,21-10-/t23-,24+,25-/m1/s1.
What are the key properties of (1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene?
(1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene has a molecular weight of 459.73 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7Z,10E)-8-methyl-13-(4-methylphenyl)sulfonyl-5,5-di(propan-2-yl)-4-oxa-13-aza-5-silatricyclo[9.3.0.02,6]tetradeca-7,10-diene is sourced from PubChem (CID 11340132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).