(3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate

C30H44N2O4Si — CID 134876682

IUPAC(3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate
SMILESCC(C)=[N+]1N=C([O-])C[C@H]1C[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H44N2O4Si/c1-23(2)32-26(19-29(33)31-32)18-27(35-21-25-16-12-9-13-17-25)28(36-37(6,7)30(3,4)5)22-34-20-24-14-10-8-11-15-24/h8-17,26-28H,18-22H2,1-7H3/t26-,27+,28-/m1/s1
InChIKeyPAITVUOPKDIIRZ-OZNIXHKMSA-N
MW524.78 g/mol
LogP5.51
Rot. Bonds12

About (3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate

(3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134876682) has the molecular formula C30H44N2O4Si and a molecular weight of 524.78 g/mol. Its IUPAC name is (3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134876682
Molecular FormulaC30H44N2O4Si
Molecular Weight524.78 g/mol
Exact Mass524.31
IUPAC Name(3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate
SMILESCC(C)=[N+]1N=C([O-])C[C@H]1C[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H44N2O4Si/c1-23(2)32-26(19-29(33)31-32)18-27(35-21-25-16-12-9-13-17-25)28(36-37(6,7)30(3,4)5)22-34-20-24-14-10-8-11-15-24/h8-17,26-28H,18-22H2,1-7H3/t26-,27+,28-/m1/s1
InChIKeyPAITVUOPKDIIRZ-OZNIXHKMSA-N
XLogP5.51
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 102359396
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
(E,4S,6R,9S,10R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,2,4,6,8,10-hexamethyl-12-phenylmethoxydodec-7-en-3-ol
CID 164887777
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhexanal
CID 139917803
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
(2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal
CID 10928395
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate (CID 134876682) is (3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate is CC(C)=[N+]1N=C([O-])C[C@H]1C[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is PAITVUOPKDIIRZ-OZNIXHKMSA-N. The full InChI is InChI=1S/C30H44N2O4Si/c1-23(2)32-26(19-29(33)31-32)18-27(35-21-25-16-12-9-13-17-25)28(36-37(6,7)30(3,4)5)22-34-20-24-14-10-8-11-15-24/h8-17,26-28H,18-22H2,1-7H3/t26-,27+,28-/m1/s1.
What are the key properties of (3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate?
(3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 524.78 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134876682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).