2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol

C39H48O3Si2 — CID 102521382

IUPAC2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)C(=C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H48O3Si2/c1-31(29-41-43(38(3,4)5,33-21-13-9-14-22-33)34-23-15-10-16-24-34)37(40)32(2)30-42-44(39(6,7)8,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,37,40H,1-2,29-30H2,3-8H3
InChIKeyAUSCTDOXBREFQU-UHFFFAOYSA-N
MW620.98 g/mol
LogP6.61
Rot. Bonds12

About 2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol

2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol (PubChem CID 102521382) has the molecular formula C39H48O3Si2 and a molecular weight of 620.98 g/mol. Its IUPAC name is 2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol.

Molecular Properties

Compound Name2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol
PubChem CID102521382
Molecular FormulaC39H48O3Si2
Molecular Weight620.98 g/mol
Exact Mass620.31
IUPAC Name2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)C(=C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H48O3Si2/c1-31(29-41-43(38(3,4)5,33-21-13-9-14-22-33)34-23-15-10-16-24-34)37(40)32(2)30-42-44(39(6,7)8,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,37,40H,1-2,29-30H2,3-8H3
InChIKeyAUSCTDOXBREFQU-UHFFFAOYSA-N
XLogP6.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.98
LogP ≤ 56.61
H-Bond Donors ≤ 51
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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Related Compounds

3,6-DI-O-Tert-butyldiphenylsilyl-D-galactal
CID 16213681
4-[tert-butyl(diphenyl)silyl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3-ol
CID 4550720
3,6-DI-O-Tert-butyldiphenylsilyl-D-glucal
CID 16213141
tert-butyl-[(4E,8E)-12-[tert-butyl(diphenyl)silyl]oxydodeca-4,8-dienoxy]-diphenylsilane
CID 11858510
(2R,3S,4S,5R)-2,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11308206
(2S,3S,4S,5S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11467850
5-[Tert-butyl(diphenyl)silyl]oxypent-1-en-3-ol
CID 10246651
1-[Tert-butyl(dimethyl)silyl]oxy-9-[tert-butyl(diphenyl)silyl]oxy-4-methylnona-2,3-dien-5-ol
CID 10482384
(3R)-1-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-5-en-3-ol
CID 11068613
(3S)-1-[tert-butyl(diphenyl)silyl]oxy-5-(trimethylsilylmethyl)hex-5-en-3-ol
CID 11293612
(6E,10E,14E)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,11,15,19-tetramethylicosa-1,6,10,14,18-pentaen-3-ol
CID 11387924
(3S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methylnona-4,5-dien-3-ol
CID 11407180

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol?
The IUPAC name of 2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol (CID 102521382) is 2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol.
What is the SMILES notation for 2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol?
The canonical SMILES for 2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol is C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)C(=C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol?
The InChIKey is AUSCTDOXBREFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O3Si2/c1-31(29-41-43(38(3,4)5,33-21-13-9-14-22-33)34-23-15-10-16-24-34)37(40)32(2)30-42-44(39(6,7)8,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,37,40H,1-2,29-30H2,3-8H3.
What are the key properties of 2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol?
2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol has a molecular weight of 620.98 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol is sourced from PubChem (CID 102521382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).