(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

C29H44O5Si — CID 99961699

IUPAC(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
SMILESCC1(C)[C@H]2CC[C@@]1(C#C[C@]1(O)CO[C@@H](c3ccccc3)O[C@@H]1CCO[Si](C)(C)C(C)(C)C)[C@@H](O)C2
InChIInChI=1S/C29H44O5Si/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/h8-12,22-25,30-31H,13-15,18-20H2,1-7H3/t22-,23-,24+,25+,28+,29-/m0/s1
InChIKeyJWNMIGIXLSBPHC-GIXPZIASSA-N
MW500.75 g/mol
LogP5.43
Rot. Bonds5

About (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

(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 (PubChem CID 99961699) has the molecular formula C29H44O5Si and a molecular weight of 500.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99961699
Molecular FormulaC29H44O5Si
Molecular Weight500.75 g/mol
Exact Mass500.30
IUPAC Name(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
SMILESCC1(C)[C@H]2CC[C@@]1(C#C[C@]1(O)CO[C@@H](c3ccccc3)O[C@@H]1CCO[Si](C)(C)C(C)(C)C)[C@@H](O)C2
InChIInChI=1S/C29H44O5Si/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/h8-12,22-25,30-31H,13-15,18-20H2,1-7H3/t22-,23-,24+,25+,28+,29-/m0/s1
InChIKeyJWNMIGIXLSBPHC-GIXPZIASSA-N
XLogP5.43
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@@]1(C#C[C@]1(O)CO[C@@H](c3ccccc3)O[C@@H]1CCO[Si](C)(C)C(C)(C)C)[C@@H](O)C2.
What is the InChIKey of (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?
The InChIKey is JWNMIGIXLSBPHC-GIXPZIASSA-N. The full InChI is InChI=1S/C29H44O5Si/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/h8-12,22-25,30-31H,13-15,18-20H2,1-7H3/t22-,23-,24+,25+,28+,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.75 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99961699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).