(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal

C27H50O4Si2 — CID 11081542

IUPAC(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCC=O)[C@@H](CCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O4Si2/c1-26(2,3)32(7,8)30-24(18-14-20-28)25(31-33(9,10)27(4,5)6)19-15-21-29-22-23-16-12-11-13-17-23/h11-13,16-17,20,24-25H,14-15,18-19,21-22H2,1-10H3/t24-,25-/m1/s1
InChIKeyPUFQZZDQSQZOKP-JWQCQUIFSA-N
MW494.87 g/mol
LogP7.74
Rot. Bonds14

About (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal

(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal (PubChem CID 11081542) has the molecular formula C27H50O4Si2 and a molecular weight of 494.87 g/mol. Its IUPAC name is (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal.

Molecular Properties

Compound Name(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
PubChem CID11081542
Molecular FormulaC27H50O4Si2
Molecular Weight494.87 g/mol
Exact Mass494.32
IUPAC Name(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
SMILESCC(C)(C)[Si](C)(C)O[C@H](CCC=O)[C@@H](CCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O4Si2/c1-26(2,3)32(7,8)30-24(18-14-20-28)25(31-33(9,10)27(4,5)6)19-15-21-29-22-23-16-12-11-13-17-23/h11-13,16-17,20,24-25H,14-15,18-19,21-22H2,1-10H3/t24-,25-/m1/s1
InChIKeyPUFQZZDQSQZOKP-JWQCQUIFSA-N
XLogP7.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-phenylmethoxyoctanal
CID 51041198
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhexanal
CID 139917803
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
(5S)-5-[(2S,3R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-7-phenylmethoxyheptan-3-yl]pyrrolidin-2-one
CID 11114448
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexanal
CID 101366005
(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-8-phenylmethoxyoctanal
CID 11168008
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal
CID 11180121
(3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxydecanedial
CID 101138351
(Z,2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylmethoxyhex-4-enal
CID 10027466

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal?
The IUPAC name of (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal (CID 11081542) is (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal.
What is the SMILES notation for (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal?
The canonical SMILES for (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal is CC(C)(C)[Si](C)(C)O[C@H](CCC=O)[C@@H](CCCOCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal?
The InChIKey is PUFQZZDQSQZOKP-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H50O4Si2/c1-26(2,3)32(7,8)30-24(18-14-20-28)25(31-33(9,10)27(4,5)6)19-15-21-29-22-23-16-12-11-13-17-23/h11-13,16-17,20,24-25H,14-15,18-19,21-22H2,1-10H3/t24-,25-/m1/s1.
What are the key properties of (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal?
(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal has a molecular weight of 494.87 g/mol, XLogP of 7.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal is sourced from PubChem (CID 11081542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).