(3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal

C30H46O4Si — CID 11340979

IUPAC(3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal
SMILESCC(C)[Si](O[C@@H](CC=O)C[C@H](CCOCc1ccccc1)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C30H46O4Si/c1-24(2)35(25(3)4,26(5)6)34-30(17-19-31)21-29(33-23-28-15-11-8-12-16-28)18-20-32-22-27-13-9-7-10-14-27/h7-16,19,24-26,29-30H,17-18,20-23H2,1-6H3/t29-,30-/m0/s1
InChIKeyMUJROVSBJXUCQV-KYJUHHDHSA-N
MW498.78 g/mol
LogP7.72
Rot. Bonds17

About (3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal

(3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal (PubChem CID 11340979) has the molecular formula C30H46O4Si and a molecular weight of 498.78 g/mol. Its IUPAC name is (3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal.

Molecular Properties

Compound Name(3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal
PubChem CID11340979
Molecular FormulaC30H46O4Si
Molecular Weight498.78 g/mol
Exact Mass498.32
IUPAC Name(3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal
SMILESCC(C)[Si](O[C@@H](CC=O)C[C@H](CCOCc1ccccc1)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C30H46O4Si/c1-24(2)35(25(3)4,26(5)6)34-30(17-19-31)21-29(33-23-28-15-11-8-12-16-28)18-20-32-22-27-13-9-7-10-14-27/h7-16,19,24-26,29-30H,17-18,20-23H2,1-6H3/t29-,30-/m0/s1
InChIKeyMUJROVSBJXUCQV-KYJUHHDHSA-N
XLogP7.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 57.72
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

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
CID 14610785
3-Phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal
CID 101412812
(1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134878258
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 11342644
(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 11717284
3-Phenyl-3-phenylmethoxypropanal
CID 14951934
5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate
CID 134942485
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-5-phenylmethoxypentanoic acid
CID 134943635
4,6,8-Trimethoxy-3,5,7-trimethyl-8-phenyloctan-2-one
CID 16758921
methyl 3-[(2R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-phenylmethoxyethylidene)oxan-2-yl]-3-hydroxypropanoate
CID 44347070

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal?
The IUPAC name of (3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal (CID 11340979) is (3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal.
What is the SMILES notation for (3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal?
The canonical SMILES for (3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal is CC(C)[Si](O[C@@H](CC=O)C[C@H](CCOCc1ccccc1)OCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal?
The InChIKey is MUJROVSBJXUCQV-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H46O4Si/c1-24(2)35(25(3)4,26(5)6)34-30(17-19-31)21-29(33-23-28-15-11-8-12-16-28)18-20-32-22-27-13-9-7-10-14-27/h7-16,19,24-26,29-30H,17-18,20-23H2,1-6H3/t29-,30-/m0/s1.
What are the key properties of (3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal?
(3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal has a molecular weight of 498.78 g/mol, XLogP of 7.72, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5,7-bis(phenylmethoxy)-3-tri(propan-2-yl)silyloxyheptanal is sourced from PubChem (CID 11340979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).