1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol

C33H42O7Si — CID 59483090

IUPAC1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol
SMILESCOCOC1CC2C(O)OC1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2OCOCc1ccccc1
InChIInChI=1S/C33H42O7Si/c1-32(2,3)41(26-16-10-6-11-17-26,27-18-12-7-13-19-27)39-22-33-29(37-23-35-4)20-28(31(34)40-33)30(33)38-24-36-21-25-14-8-5-9-15-25/h5-19,28-31,34H,20-24H2,1-4H3
InChIKeyONYJTKYUWDHFJV-UHFFFAOYSA-N
MW578.78 g/mol
LogP4.22
Rot. Bonds13

About 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol

1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol (PubChem CID 59483090) has the molecular formula C33H42O7Si and a molecular weight of 578.78 g/mol. Its IUPAC name is 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol.

Molecular Properties

Compound Name1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol
PubChem CID59483090
Molecular FormulaC33H42O7Si
Molecular Weight578.78 g/mol
Exact Mass578.27
IUPAC Name1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol
SMILESCOCOC1CC2C(O)OC1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2OCOCc1ccccc1
InChIInChI=1S/C33H42O7Si/c1-32(2,3)41(26-16-10-6-11-17-26,27-18-12-7-13-19-27)39-22-33-29(37-23-35-4)20-28(31(34)40-33)30(33)38-24-36-21-25-14-8-5-9-15-25/h5-19,28-31,34H,20-24H2,1-4H3
InChIKeyONYJTKYUWDHFJV-UHFFFAOYSA-N
XLogP4.22
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 10077716
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092
(1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)cyclohex-2-en-1-ol
CID 15981598
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
2-[(3aS,4S,6S,6aR)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-4-(methoxymethoxy)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-6-yl]acetaldehyde
CID 24767240
methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 102039676
prop-2-enyl (1S,2S,3aR,6aS)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(methoxymethoxy)-3,3a,4,6a-tetrahydro-2H-pentalene-1-carboxylate
CID 101460434
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
(2S,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 171124593
tert-butyl-diphenyl-[[(1S,4R,7R)-7-phenylmethoxy-2-oxabicyclo[2.2.1]hept-5-en-1-yl]methoxy]silane
CID 59638511

Frequently Asked Questions

What is the IUPAC name of 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol?
The IUPAC name of 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol (CID 59483090) is 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol.
What is the SMILES notation for 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol?
The canonical SMILES for 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol is COCOC1CC2C(O)OC1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C2OCOCc1ccccc1.
What is the InChIKey of 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol?
The InChIKey is ONYJTKYUWDHFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O7Si/c1-32(2,3)41(26-16-10-6-11-17-26,27-18-12-7-13-19-27)39-22-33-29(37-23-35-4)20-28(31(34)40-33)30(33)38-24-36-21-25-14-8-5-9-15-25/h5-19,28-31,34H,20-24H2,1-4H3.
What are the key properties of 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol?
1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol has a molecular weight of 578.78 g/mol, XLogP of 4.22, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)-7-(phenylmethoxymethoxy)-2-oxabicyclo[2.2.1]heptan-3-ol is sourced from PubChem (CID 59483090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).