(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal

C31H38O4 — CID 54752965

IUPAC(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
SMILESCC(C=O)[C@@H](OCc1ccccc1)[C@@H](C)[C@@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C31H38O4/c1-24(19-32)30(34-22-28-15-9-5-10-16-28)26(3)31(35-23-29-17-11-6-12-18-29)25(2)20-33-21-27-13-7-4-8-14-27/h4-19,24-26,30-31H,20-23H2,1-3H3/t24?,25-,26+,30+,31-/m0/s1
InChIKeyYEWIFZTUVQQZGB-MNBFUQDPSA-N
MW474.64 g/mol
LogP6.48
Rot. Bonds15

About (2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal

(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal (PubChem CID 54752965) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
PubChem CID54752965
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
SMILESCC(C=O)[C@@H](OCc1ccccc1)[C@@H](C)[C@@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C31H38O4/c1-24(19-32)30(34-22-28-15-9-5-10-16-28)26(3)31(35-23-29-17-11-6-12-18-29)25(2)20-33-21-27-13-7-4-8-14-27/h4-19,24-26,30-31H,20-23H2,1-3H3/t24?,25-,26+,30+,31-/m0/s1
InChIKeyYEWIFZTUVQQZGB-MNBFUQDPSA-N
XLogP6.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol
CID 134836814
methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
(3S,4S)-3,4-dimethyl-5-phenylmethoxypentanal
CID 25098803
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
(2S,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-3-phenylmethoxypentanal
CID 14394625
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol
CID 11542185
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal?
The IUPAC name of (2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal (CID 54752965) is (2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal.
What is the SMILES notation for (2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal?
The canonical SMILES for (2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal is CC(C=O)[C@@H](OCc1ccccc1)[C@@H](C)[C@@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal?
The InChIKey is YEWIFZTUVQQZGB-MNBFUQDPSA-N. The full InChI is InChI=1S/C31H38O4/c1-24(19-32)30(34-22-28-15-9-5-10-16-28)26(3)31(35-23-29-17-11-6-12-18-29)25(2)20-33-21-27-13-7-4-8-14-27/h4-19,24-26,30-31H,20-23H2,1-3H3/t24?,25-,26+,30+,31-/m0/s1.
What are the key properties of (2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal?
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal has a molecular weight of 474.64 g/mol, XLogP of 6.48, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal is sourced from PubChem (CID 54752965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).