(1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol

C23H38O4Si — CID 10971543

IUPAC(1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol
SMILESCC(C)(C)O[C@@H]1C(COCc2ccccc2)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C23H38O4Si/c1-22(2,3)26-21-18(16-25-15-17-12-10-9-11-13-17)14-19(20(21)24)27-28(7,8)23(4,5)6/h9-14,19-21,24H,15-16H2,1-8H3/t19-,20-,21+/m0/s1
InChIKeyJMTWIJUSVCXAJD-PCCBWWKXSA-N
MW406.64 g/mol
LogP5.08
Rot. Bonds7

About (1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol

(1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol (PubChem CID 10971543) has the molecular formula C23H38O4Si and a molecular weight of 406.64 g/mol. Its IUPAC name is (1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol.

Molecular Properties

Compound Name(1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol
PubChem CID10971543
Molecular FormulaC23H38O4Si
Molecular Weight406.64 g/mol
Exact Mass406.25
IUPAC Name(1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol
SMILESCC(C)(C)O[C@@H]1C(COCc2ccccc2)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C23H38O4Si/c1-22(2,3)26-21-18(16-25-15-17-12-10-9-11-13-17)14-19(20(21)24)27-28(7,8)23(4,5)6/h9-14,19-21,24H,15-16H2,1-8H3/t19-,20-,21+/m0/s1
InChIKeyJMTWIJUSVCXAJD-PCCBWWKXSA-N
XLogP5.08
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.08
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

(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol
CID 10787877
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
[(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)cyclopenten-1-yl]methanol
CID 68839728
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
(2S,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-phenylmethoxyoxan-3-ol
CID 14160927
(1S,2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-5-phenylmethoxycyclohexan-1-ol
CID 101116684
benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate
CID 11049084
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)pyrrolidin-1-ium-1-carboxylic acid
CID 68848838

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol?
The IUPAC name of (1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol (CID 10971543) is (1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol.
What is the SMILES notation for (1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol?
The canonical SMILES for (1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol is CC(C)(C)O[C@@H]1C(COCc2ccccc2)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O.
What is the InChIKey of (1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol?
The InChIKey is JMTWIJUSVCXAJD-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H38O4Si/c1-22(2,3)26-21-18(16-25-15-17-12-10-9-11-13-17)14-19(20(21)24)27-28(7,8)23(4,5)6/h9-14,19-21,24H,15-16H2,1-8H3/t19-,20-,21+/m0/s1.
What are the key properties of (1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol?
(1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol has a molecular weight of 406.64 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxy]-3-(phenylmethoxymethyl)cyclopent-3-en-1-ol is sourced from PubChem (CID 10971543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).