(1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol

C26H34O3Si — CID 134998398

IUPAC(1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol
SMILESC=C[C@]12CC[C@](O)(O1)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]2C
InChIInChI=1S/C26H34O3Si/c1-6-25-17-18-26(27,29-25)23(19-20(25)2)28-30(24(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,20,23,27H,1,17-19H2,2-5H3/t20-,23+,25+,26-/m0/s1
InChIKeySSNMBEVIGPRVAY-HCBGRYSISA-N
MW422.64 g/mol
LogP4.40
Rot. Bonds5

About (1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol

(1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol (PubChem CID 134998398) has the molecular formula C26H34O3Si and a molecular weight of 422.64 g/mol. Its IUPAC name is (1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol.

Molecular Properties

Compound Name(1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol
PubChem CID134998398
Molecular FormulaC26H34O3Si
Molecular Weight422.64 g/mol
Exact Mass422.23
IUPAC Name(1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol
SMILESC=C[C@]12CC[C@](O)(O1)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]2C
InChIInChI=1S/C26H34O3Si/c1-6-25-17-18-26(27,29-25)23(19-20(25)2)28-30(24(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,20,23,27H,1,17-19H2,2-5H3/t20-,23+,25+,26-/m0/s1
InChIKeySSNMBEVIGPRVAY-HCBGRYSISA-N
XLogP4.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-1,5-dimethylcyclohexane-1,2-diol
CID 11718250
tert-butyl-[(3R)-2,2-dimethyloxolan-3-yl]oxy-diphenylsilane
CID 125472963
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
tert-butyl-[(1R,2R)-2,4-dimethylcyclopentyl]oxy-diphenylsilane
CID 158022147
tert-butyl-[[(8S)-7,7-dimethyl-1,4-dioxaspiro[4.5]decan-8-yl]oxy]-diphenylsilane
CID 146029391
(2S,3R,4S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-methyloxan-4-ol
CID 177394561
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
(1S,3S,7aS)-1-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 10072268
4-[tert-butyl(diphenyl)silyl]oxy-2-methylcyclopentan-1-amine
CID 142751894
tert-butyl-(3-oxabicyclo[3.2.1]octan-8-yloxy)-diphenylsilane
CID 171553746
2-[(2R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-(2-hydroxypropan-2-yl)oxan-2-yl]propan-2-ol
CID 11977280
(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-1-carbaldehyde
CID 11430470

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol?
The IUPAC name of (1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol (CID 134998398) is (1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol.
What is the SMILES notation for (1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol?
The canonical SMILES for (1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol is C=C[C@]12CC[C@](O)(O1)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]2C.
What is the InChIKey of (1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol?
The InChIKey is SSNMBEVIGPRVAY-HCBGRYSISA-N. The full InChI is InChI=1S/C26H34O3Si/c1-6-25-17-18-26(27,29-25)23(19-20(25)2)28-30(24(3,4)5,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,20,23,27H,1,17-19H2,2-5H3/t20-,23+,25+,26-/m0/s1.
What are the key properties of (1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol?
(1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol has a molecular weight of 422.64 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-ethenyl-4-methyl-8-oxabicyclo[3.2.1]octan-1-ol is sourced from PubChem (CID 134998398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).