(2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol

C29H46O5Si — CID 117070774

IUPAC(2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol
SMILESCC1(C)C2CCC1(/C=C/[C@]1(O)CO[C@@H](c3ccccc3)O[C@H]1CCO[Si](C)(C)C(C)(C)C)C(O)C2
InChIInChI=1S/C29H46O5Si/c1-26(2,3)35(6,7)33-18-14-24-29(31,20-32-25(34-24)21-11-9-8-10-12-21)17-16-28-15-13-22(19-23(28)30)27(28,4)5/h8-12,16-17,22-25,30-31H,13-15,18-20H2,1-7H3/b17-16+/t22?,23?,24-,25+,28?,29-/m0/s1
InChIKeySHBPVCOXIGBEOE-PWHHLTKYSA-N
MW502.77 g/mol
LogP5.99
Rot. Bonds7

About (2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol

(2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol (PubChem CID 117070774) has the molecular formula C29H46O5Si and a molecular weight of 502.77 g/mol. Its IUPAC name is (2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol
PubChem CID117070774
Molecular FormulaC29H46O5Si
Molecular Weight502.77 g/mol
Exact Mass502.31
IUPAC Name(2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol
SMILESCC1(C)C2CCC1(/C=C/[C@]1(O)CO[C@@H](c3ccccc3)O[C@H]1CCO[Si](C)(C)C(C)(C)C)C(O)C2
InChIInChI=1S/C29H46O5Si/c1-26(2,3)35(6,7)33-18-14-24-29(31,20-32-25(34-24)21-11-9-8-10-12-21)17-16-28-15-13-22(19-23(28)30)27(28,4)5/h8-12,16-17,22-25,30-31H,13-15,18-20H2,1-7H3/b17-16+/t22?,23?,24-,25+,28?,29-/m0/s1
InChIKeySHBPVCOXIGBEOE-PWHHLTKYSA-N
XLogP5.99
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R,4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[2-[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethynyl]-2-phenyl-1,3-dioxan-5-ol
CID 99961699
(3aR,5R,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E)-2-[(2R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethenyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 117070769
(3aR,5R,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E)-2-[(1R,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethenyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 99772550
1-[(E)-2-[(5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl]ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 117070760
[(2S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-5-phenylmethoxy-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate
CID 100966681
[(2S,4R,5R)-5-methyl-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-yl]methanol
CID 11470665
(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
CID 11736231
4-benzyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethylmorpholin-3-one
CID 123921176
tert-butyl-[2-[(3S)-3-ethenyl-3-phenylmethoxyoxetan-2-yl]ethoxy]-dimethylsilane
CID 117070801
(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol
CID 11419511
(2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenyloxolane-3,4-diol
CID 54754367
(1S,3aS,5R,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
CID 10970803

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of (2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol (CID 117070774) is (2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for (2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for (2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol is CC1(C)C2CCC1(/C=C/[C@]1(O)CO[C@@H](c3ccccc3)O[C@H]1CCO[Si](C)(C)C(C)(C)C)C(O)C2.
What is the InChIKey of (2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol?
The InChIKey is SHBPVCOXIGBEOE-PWHHLTKYSA-N. The full InChI is InChI=1S/C29H46O5Si/c1-26(2,3)35(6,7)33-18-14-24-29(31,20-32-25(34-24)21-11-9-8-10-12-21)17-16-28-15-13-22(19-23(28)30)27(28,4)5/h8-12,16-17,22-25,30-31H,13-15,18-20H2,1-7H3/b17-16+/t22?,23?,24-,25+,28?,29-/m0/s1.
What are the key properties of (2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol?
(2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol has a molecular weight of 502.77 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(E)-2-(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)ethenyl]-2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 117070774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).