(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde

C22H34O4Si — CID 25229280

IUPAC(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde
SMILESCOc1ccc(COC[C@@]2(O[Si](C)(C)C(C)(C)C)C[C@H](C)C=C2C=O)cc1
InChIInChI=1S/C22H34O4Si/c1-17-12-19(14-23)22(13-17,26-27(6,7)21(2,3)4)16-25-15-18-8-10-20(24-5)11-9-18/h8-12,14,17H,13,15-16H2,1-7H3/t17-,22+/m1/s1
InChIKeyKSDDJLBFEZAKPN-VGSWGCGISA-N
MW390.60 g/mol
LogP5.14
Rot. Bonds8

About (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde

(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde (PubChem CID 25229280) has the molecular formula C22H34O4Si and a molecular weight of 390.60 g/mol. Its IUPAC name is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde
PubChem CID25229280
Molecular FormulaC22H34O4Si
Molecular Weight390.60 g/mol
Exact Mass390.22
IUPAC Name(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde
SMILESCOc1ccc(COC[C@@]2(O[Si](C)(C)C(C)(C)C)C[C@H](C)C=C2C=O)cc1
InChIInChI=1S/C22H34O4Si/c1-17-12-19(14-23)22(13-17,26-27(6,7)21(2,3)4)16-25-15-18-8-10-20(24-5)11-9-18/h8-12,14,17H,13,15-16H2,1-7H3/t17-,22+/m1/s1
InChIKeyKSDDJLBFEZAKPN-VGSWGCGISA-N
XLogP5.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxymethyl]-4-methyl-2-[(E)-2-methylbut-1-enyl]cyclopentyl]oxy-dimethylsilane
CID 25227646
(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol
CID 25227644
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
CID 101211129
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentanal
CID 20725796
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
tert-butyl-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 11393604
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexanal
CID 101366005
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357
tert-butyl-[4-[(4-methoxyphenyl)methyl]phenoxy]-dimethylsilane
CID 23553287
tert-butyl-[(E,4S)-4-cyclohexyl-5-[(4-methoxyphenyl)methoxy]-4-methylpent-2-enoxy]-dimethylsilane
CID 102109759

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde?
The IUPAC name of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde (CID 25229280) is (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde.
What is the SMILES notation for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde?
The canonical SMILES for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde is COc1ccc(COC[C@@]2(O[Si](C)(C)C(C)(C)C)C[C@H](C)C=C2C=O)cc1.
What is the InChIKey of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde?
The InChIKey is KSDDJLBFEZAKPN-VGSWGCGISA-N. The full InChI is InChI=1S/C22H34O4Si/c1-17-12-19(14-23)22(13-17,26-27(6,7)21(2,3)4)16-25-15-18-8-10-20(24-5)11-9-18/h8-12,14,17H,13,15-16H2,1-7H3/t17-,22+/m1/s1.
What are the key properties of (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde?
(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde has a molecular weight of 390.60 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde is sourced from PubChem (CID 25229280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).