(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol

C23H38O4Si — CID 25227644

IUPAC(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol
SMILESC=C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@]1(O)COCc1ccc(OC)cc1
InChIInChI=1S/C23H38O4Si/c1-9-20-21(27-28(7,8)22(3,4)5)17(2)14-23(20,24)16-26-15-18-10-12-19(25-6)13-11-18/h9-13,17,20-21,24H,1,14-16H2,2-8H3/t17-,20-,21+,23-/m0/s1
InChIKeyHZBPNCFEUJJNAC-JDLLUZBXSA-N
MW406.64 g/mol
LogP5.18
Rot. Bonds8

About (1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol

(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol (PubChem CID 25227644) has the molecular formula C23H38O4Si and a molecular weight of 406.64 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol
PubChem CID25227644
Molecular FormulaC23H38O4Si
Molecular Weight406.64 g/mol
Exact Mass406.25
IUPAC Name(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol
SMILESC=C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@]1(O)COCc1ccc(OC)cc1
InChIInChI=1S/C23H38O4Si/c1-9-20-21(27-28(7,8)22(3,4)5)17(2)14-23(20,24)16-26-15-18-10-12-19(25-6)13-11-18/h9-13,17,20-21,24H,1,14-16H2,2-8H3/t17-,20-,21+,23-/m0/s1
InChIKeyHZBPNCFEUJJNAC-JDLLUZBXSA-N
XLogP5.18
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclobutan-1-ol
CID 25257173
(1R,2S,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[(4-methoxyphenyl)methoxy]cyclobutan-1-ol
CID 11233859
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
CID 101211129
(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde
CID 25229280
tert-butyl-[(2S,3R,4S,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]-2-methyloxan-3-yl]oxy-dimethylsilane
CID 134896322
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
CID 101429250
(3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one
CID 102278571
(1R)-1-[(2S,4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxolan-2-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
CID 10502461
tert-butyl-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 11393604
tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
CID 66938059
1-methoxy-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 11206354

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol?
The IUPAC name of (1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol (CID 25227644) is (1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol is C=C[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@]1(O)COCc1ccc(OC)cc1.
What is the InChIKey of (1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol?
The InChIKey is HZBPNCFEUJJNAC-JDLLUZBXSA-N. The full InChI is InChI=1S/C23H38O4Si/c1-9-20-21(27-28(7,8)22(3,4)5)17(2)14-23(20,24)16-26-15-18-10-12-19(25-6)13-11-18/h9-13,17,20-21,24H,1,14-16H2,2-8H3/t17-,20-,21+,23-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol?
(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol has a molecular weight of 406.64 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol is sourced from PubChem (CID 25227644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).