trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane

C21H31BO2Si — CID 135079735

IUPACtrimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@]1(c3ccccc3)OB(/C=C\[Si](C)(C)C)O[C@H]21
InChIInChI=1S/C21H31BO2Si/c1-19(2)17-12-13-20(19,3)21(16-10-8-7-9-11-16)18(17)23-22(24-21)14-15-25(4,5)6/h7-11,14-15,17-18H,12-13H2,1-6H3/b15-14-/t17-,18-,20-,21-/m1/s1
InChIKeyKAVANQVHWGHFTH-OCSDUSBDSA-N
MW354.38 g/mol
LogP5.21
Rot. Bonds3

About trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane

trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane (PubChem CID 135079735) has the molecular formula C21H31BO2Si and a molecular weight of 354.38 g/mol. Its IUPAC name is trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane.

Molecular Properties

Compound Nametrimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane
PubChem CID135079735
Molecular FormulaC21H31BO2Si
Molecular Weight354.38 g/mol
Exact Mass354.22
IUPAC Nametrimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@]1(c3ccccc3)OB(/C=C\[Si](C)(C)C)O[C@H]21
InChIInChI=1S/C21H31BO2Si/c1-19(2)17-12-13-20(19,3)21(16-10-8-7-9-11-16)18(17)23-22(24-21)14-15-25(4,5)6/h7-11,14-15,17-18H,12-13H2,1-6H3/b15-14-/t17-,18-,20-,21-/m1/s1
InChIKeyKAVANQVHWGHFTH-OCSDUSBDSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane?
The IUPAC name of trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane (CID 135079735) is trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane.
What is the SMILES notation for trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane?
The canonical SMILES for trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane is CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(c3ccccc3)OB(/C=C\[Si](C)(C)C)O[C@H]21.
What is the InChIKey of trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane?
The InChIKey is KAVANQVHWGHFTH-OCSDUSBDSA-N. The full InChI is InChI=1S/C21H31BO2Si/c1-19(2)17-12-13-20(19,3)21(16-10-8-7-9-11-16)18(17)23-22(24-21)14-15-25(4,5)6/h7-11,14-15,17-18H,12-13H2,1-6H3/b15-14-/t17-,18-,20-,21-/m1/s1.
What are the key properties of trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane?
trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane has a molecular weight of 354.38 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(Z)-2-[(1R,2S,6R,7S)-1,10,10-trimethyl-2-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decan-4-yl]ethenyl]silane is sourced from PubChem (CID 135079735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).