(2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal

C32H40O6 — CID 53359239

IUPAC(2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal
SMILESCOc1ccc(CO[C@H](CCCOCc2ccccc2)C[C@H](OCc2ccc(OC)cc2)C(C)C=O)cc1
InChIInChI=1S/C32H40O6/c1-25(21-33)32(38-24-28-13-17-30(35-3)18-14-28)20-31(37-23-27-11-15-29(34-2)16-12-27)10-7-19-36-22-26-8-5-4-6-9-26/h4-6,8-9,11-18,21,25,31-32H,7,10,19-20,22-24H2,1-3H3/t25?,31-,32+/m1/s1
InChIKeyUHKXILUOVFIBMF-STNMYDAVSA-N
MW520.67 g/mol
LogP6.40
Rot. Bonds18

About (2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal

(2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal (PubChem CID 53359239) has the molecular formula C32H40O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is (2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal.

Molecular Properties

Compound Name(2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal
PubChem CID53359239
Molecular FormulaC32H40O6
Molecular Weight520.67 g/mol
Exact Mass520.28
IUPAC Name(2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal
SMILESCOc1ccc(CO[C@H](CCCOCc2ccccc2)C[C@H](OCc2ccc(OC)cc2)C(C)C=O)cc1
InChIInChI=1S/C32H40O6/c1-25(21-33)32(38-24-28-13-17-30(35-3)18-14-28)20-31(37-23-27-11-15-29(34-2)16-12-27)10-7-19-36-22-26-8-5-4-6-9-26/h4-6,8-9,11-18,21,25,31-32H,7,10,19-20,22-24H2,1-3H3/t25?,31-,32+/m1/s1
InChIKeyUHKXILUOVFIBMF-STNMYDAVSA-N
XLogP6.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol
CID 10982856
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(3R,4R,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethyl-10-phenylmethoxydec-1-en-4-ol
CID 101054913
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
methane;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentanal;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentan-1-ol
CID 160895993
(7S)-7,10-bis(phenylmethoxy)decanal
CID 25269716
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal
CID 123472204
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal?
The IUPAC name of (2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal (CID 53359239) is (2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal.
What is the SMILES notation for (2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal?
The canonical SMILES for (2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal is COc1ccc(CO[C@H](CCCOCc2ccccc2)C[C@H](OCc2ccc(OC)cc2)C(C)C=O)cc1.
What is the InChIKey of (2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal?
The InChIKey is UHKXILUOVFIBMF-STNMYDAVSA-N. The full InChI is InChI=1S/C32H40O6/c1-25(21-33)32(38-24-28-13-17-30(35-3)18-14-28)20-31(37-23-27-11-15-29(34-2)16-12-27)10-7-19-36-22-26-8-5-4-6-9-26/h4-6,8-9,11-18,21,25,31-32H,7,10,19-20,22-24H2,1-3H3/t25?,31-,32+/m1/s1.
What are the key properties of (2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal?
(2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal has a molecular weight of 520.67 g/mol, XLogP of 6.40, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3,5-bis[(4-methoxyphenyl)methoxy]-2-methyl-8-phenylmethoxyoctanal is sourced from PubChem (CID 53359239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).