(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal

C35H62O4Si — CID 101388981

IUPAC(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc1ccccc1)[C@H](C=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H62O4Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37-33(29-36)34(38-30-31-26-23-22-24-27-31)32(9-2)39-40(6,7)35(3,4)5/h9,22-24,26-27,29,32-34H,2,8,10-21,25,28,30H2,1,3-7H3/t32-,33+,34+/m1/s1
InChIKeyBHGKVRPCJCAWET-WKNISULPSA-N
MW574.96 g/mol
LogP10.21
Rot. Bonds25

About (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal (PubChem CID 101388981) has the molecular formula C35H62O4Si and a molecular weight of 574.96 g/mol. Its IUPAC name is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal.

Molecular Properties

Compound Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal
PubChem CID101388981
Molecular FormulaC35H62O4Si
Molecular Weight574.96 g/mol
Exact Mass574.44
IUPAC Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc1ccccc1)[C@H](C=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H62O4Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37-33(29-36)34(38-30-31-26-23-22-24-27-31)32(9-2)39-40(6,7)35(3,4)5/h9,22-24,26-27,29,32-34H,2,8,10-21,25,28,30H2,1,3-7H3/t32-,33+,34+/m1/s1
InChIKeyBHGKVRPCJCAWET-WKNISULPSA-N
XLogP10.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.96
LogP ≤ 510.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl (2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-3-hydroxy-4-phenylmethoxyhept-6-enoate
CID 102125508
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
CID 46910423
(Z,2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylmethoxyhex-4-enal
CID 10027466
(8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxyundec-10-en-6-yn-5-ol
CID 134841088
(2R,3S,4S,5R)-2-[tert-butyl(diphenyl)silyl]oxy-3,4,5-tris(phenylmethoxy)hexanedial
CID 102478524
(2S,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienal
CID 101049962
tert-butyl-dimethyl-(6-phenylmethoxytridec-1-en-4-ylperoxy)silane
CID 102465931

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal?
The IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal (CID 101388981) is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal.
What is the SMILES notation for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal?
The canonical SMILES for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OCc1ccccc1)[C@H](C=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal?
The InChIKey is BHGKVRPCJCAWET-WKNISULPSA-N. The full InChI is InChI=1S/C35H62O4Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37-33(29-36)34(38-30-31-26-23-22-24-27-31)32(9-2)39-40(6,7)35(3,4)5/h9,22-24,26-27,29,32-34H,2,8,10-21,25,28,30H2,1,3-7H3/t32-,33+,34+/m1/s1.
What are the key properties of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal?
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal has a molecular weight of 574.96 g/mol, XLogP of 10.21, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hexadecoxy-3-phenylmethoxyhex-5-enal is sourced from PubChem (CID 101388981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).