dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane

C31H45BO3Si2 — CID 135061381

IUPACdimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane
SMILESC=C(B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)[C@@H]([C@H](O[Si](C)(C)C)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C31H45BO3Si2/c1-22(32-33-27-21-24-20-26(30(24,2)3)31(27,4)35-32)29(37(8,9)25-18-14-11-15-19-25)28(34-36(5,6)7)23-16-12-10-13-17-23/h10-19,24,26-29H,1,20-21H2,2-9H3/t24-,26-,27+,28-,29+,31-/m1/s1
InChIKeyHBRWBOUHFKVWHJ-RVXSRSKPSA-N
MW532.68 g/mol
LogP7.39
Rot. Bonds8

About dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane

dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane (PubChem CID 135061381) has the molecular formula C31H45BO3Si2 and a molecular weight of 532.68 g/mol. Its IUPAC name is dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane.

Molecular Properties

Compound Namedimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane
PubChem CID135061381
Molecular FormulaC31H45BO3Si2
Molecular Weight532.68 g/mol
Exact Mass532.30
IUPAC Namedimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane
SMILESC=C(B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)[C@@H]([C@H](O[Si](C)(C)C)c1ccccc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C31H45BO3Si2/c1-22(32-33-27-21-24-20-26(30(24,2)3)31(27,4)35-32)29(37(8,9)25-18-14-11-15-19-25)28(34-36(5,6)7)23-16-12-10-13-17-23/h10-19,24,26-29H,1,20-21H2,2-9H3/t24-,26-,27+,28-,29+,31-/m1/s1
InChIKeyHBRWBOUHFKVWHJ-RVXSRSKPSA-N
XLogP7.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane with MolForge

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Related Compounds

(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235
(S)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 71773542
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596368
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1R,2R,6S,8R)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91272784
(1S,2S,6S,8S)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 142649118
3-phenyl-1-[(1S,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 164889520
1-[4-fluoro-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]-N-[(1R)-1-phenylethyl]methanimine
CID 102037806
(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134853728
(2S)-2-amino-3-phenyl-N-[(2R)-2-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
CID 71562983
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780

Frequently Asked Questions

What is the IUPAC name of dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane?
The IUPAC name of dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane (CID 135061381) is dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane.
What is the SMILES notation for dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane?
The canonical SMILES for dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane is C=C(B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)[C@@H]([C@H](O[Si](C)(C)C)c1ccccc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane?
The InChIKey is HBRWBOUHFKVWHJ-RVXSRSKPSA-N. The full InChI is InChI=1S/C31H45BO3Si2/c1-22(32-33-27-21-24-20-26(30(24,2)3)31(27,4)35-32)29(37(8,9)25-18-14-11-15-19-25)28(34-36(5,6)7)23-16-12-10-13-17-23/h10-19,24,26-29H,1,20-21H2,2-9H3/t24-,26-,27+,28-,29+,31-/m1/s1.
What are the key properties of dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane?
dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane has a molecular weight of 532.68 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-phenyl-[(1R,2S)-1-phenyl-3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1-trimethylsilyloxybut-3-en-2-yl]silane is sourced from PubChem (CID 135061381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).