[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium

C38H52O5PSi+ — CID 67853140

IUPAC[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium
SMILESCc1cc(C)c(CCCO[P+](=O)CC(CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC2CCCCC2)c1
InChIInChI=1S/C38H51O5PSi/c1-29-24-30(2)36(32(25-29)26-31-16-9-6-10-17-31)22-15-23-42-44(41)28-33(27-37(39)40)43-45(38(3,4)5,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h7-8,11-14,18-21,24-25,31,33H,6,9-10,15-17,22-23,26-28H2,1-5H3/p+1
InChIKeyKNJWSJCXOCKXEA-UHFFFAOYSA-O
MW647.89 g/mol
LogP8.54
Rot. Bonds15

About [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium (PubChem CID 67853140) has the molecular formula C38H52O5PSi+ and a molecular weight of 647.89 g/mol. Its IUPAC name is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium.

Molecular Properties

Compound Name[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium
PubChem CID67853140
Molecular FormulaC38H52O5PSi+
Molecular Weight647.89 g/mol
Exact Mass647.33
IUPAC Name[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium
SMILESCc1cc(C)c(CCCO[P+](=O)CC(CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC2CCCCC2)c1
InChIInChI=1S/C38H51O5PSi/c1-29-24-30(2)36(32(25-29)26-31-16-9-6-10-17-31)22-15-23-42-44(41)28-33(27-37(39)40)43-45(38(3,4)5,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h7-8,11-14,18-21,24-25,31,33H,6,9-10,15-17,22-23,26-28H2,1-5H3/p+1
InChIKeyKNJWSJCXOCKXEA-UHFFFAOYSA-O
XLogP8.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.89
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium
CID 19106435
[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]propoxy]-oxophosphanium
CID 19106437
[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium
CID 67853115
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid
CID 134940913
[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium
CID 67735839
[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
CID 19892493
3-[tert-butyl(diphenyl)silyl]oxy-5-(2,3,4-trimethoxyphenyl)pentanoic acid;ethyl 3-[tert-butyl(diphenyl)silyl]oxy-5-(2,3,4-trimethoxyphenyl)pentanoate
CID 160785231
(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-5-methylphenyl]-2-cyclohexylacetic acid
CID 174084147
4-[(1R,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoic acid
CID 69240889
(2S)-2-[4-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethoxyphenyl]-2-cyclohexylacetic acid
CID 162745436
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
2-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920538

Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium?
The IUPAC name of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium (CID 67853140) is [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium.
What is the SMILES notation for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium?
The canonical SMILES for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium is Cc1cc(C)c(CCCO[P+](=O)CC(CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(CC2CCCCC2)c1.
What is the InChIKey of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium?
The InChIKey is KNJWSJCXOCKXEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H51O5PSi/c1-29-24-30(2)36(32(25-29)26-31-16-9-6-10-17-31)22-15-23-42-44(41)28-33(27-37(39)40)43-45(38(3,4)5,34-18-11-7-12-19-34)35-20-13-8-14-21-35/h7-8,11-14,18-21,24-25,31,33H,6,9-10,15-17,22-23,26-28H2,1-5H3/p+1.
What are the key properties of [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium?
[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium has a molecular weight of 647.89 g/mol, XLogP of 8.54, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[2-(cyclohexylmethyl)-4,6-dimethylphenyl]propoxy]-oxophosphanium is sourced from PubChem (CID 67853140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).