tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate

C29H42O4 — CID 101419799

IUPACtert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)C[C@H](C)C[C@H](C)[C@H](OCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H42O4/c1-22(17-23(2)19-27(30)33-29(4,5)6)18-24(3)28(26-15-11-8-12-16-26)32-21-31-20-25-13-9-7-10-14-25/h7-16,22-24,28H,17-21H2,1-6H3/t22-,23+,24-,28-/m0/s1
InChIKeyWZDJBIBRTLDMBW-IMBSWCNGSA-N
MW454.65 g/mol
LogP7.34
Rot. Bonds13

About tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate

tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate (PubChem CID 101419799) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate.

Molecular Properties

Compound Nametert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate
PubChem CID101419799
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Nametert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)C[C@H](C)C[C@H](C)[C@H](OCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H42O4/c1-22(17-23(2)19-27(30)33-29(4,5)6)18-24(3)28(26-15-11-8-12-16-26)32-21-31-20-25-13-9-7-10-14-25/h7-16,22-24,28H,17-21H2,1-6H3/t22-,23+,24-,28-/m0/s1
InChIKeyWZDJBIBRTLDMBW-IMBSWCNGSA-N
XLogP7.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-methyl-5-phenyl-5-(phenylmethoxymethoxy)pentan-2-one
CID 102092481
tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate
CID 10870620
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate
CID 10972261
tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
CID 141144688
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid
CID 59347976
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
CID 122388224
4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
CID 160771579

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate?
The IUPAC name of tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate (CID 101419799) is tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate.
What is the SMILES notation for tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate?
The canonical SMILES for tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate is C[C@@H](CC(=O)OC(C)(C)C)C[C@H](C)C[C@H](C)[C@H](OCOCc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate?
The InChIKey is WZDJBIBRTLDMBW-IMBSWCNGSA-N. The full InChI is InChI=1S/C29H42O4/c1-22(17-23(2)19-27(30)33-29(4,5)6)18-24(3)28(26-15-11-8-12-16-26)32-21-31-20-25-13-9-7-10-14-25/h7-16,22-24,28H,17-21H2,1-6H3/t22-,23+,24-,28-/m0/s1.
What are the key properties of tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate?
tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate has a molecular weight of 454.65 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate is sourced from PubChem (CID 101419799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).