(1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde

C36H72O6Si3 — CID 24788092

IUPAC(1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C=O)[C@@H](/C=C\1[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)O2
InChIInChI=1S/C36H72O6Si3/c1-15-43(16-2,17-3)41-32-24-35(14,42-44(18-4,19-5)20-6)33-21-22-36(38,26-37)34(40-33)23-31(32)30(13)25-39-45(27(7)8,28(9)10)29(11)12/h23,26-30,32-34,38H,15-22,24-25H2,1-14H3/b31-23-/t30-,32+,33-,34-,35-,36-/m1/s1
InChIKeyCQUHQKBSFIQDQW-IWVQVVPLSA-N
MW685.22 g/mol
LogP9.79
Rot. Bonds18

About (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde

(1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde (PubChem CID 24788092) has the molecular formula C36H72O6Si3 and a molecular weight of 685.22 g/mol. Its IUPAC name is (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde
PubChem CID24788092
Molecular FormulaC36H72O6Si3
Molecular Weight685.22 g/mol
Exact Mass684.46
IUPAC Name(1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C=O)[C@@H](/C=C\1[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)O2
InChIInChI=1S/C36H72O6Si3/c1-15-43(16-2,17-3)41-32-24-35(14,42-44(18-4,19-5)20-6)33-21-22-36(38,26-37)34(40-33)23-31(32)30(13)25-39-45(27(7)8,28(9)10)29(11)12/h23,26-30,32-34,38H,15-22,24-25H2,1-14H3/b31-23-/t30-,32+,33-,34-,35-,36-/m1/s1
InChIKeyCQUHQKBSFIQDQW-IWVQVVPLSA-N
XLogP9.79
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.22
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde with MolForge

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Related Compounds

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 10623096
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 11178233
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]acetaldehyde
CID 90750777
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 145782105
(1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylic acid
CID 24787959
(1R,2R,4S,5Z,7R)-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-en-8-one
CID 24787960
methyl (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carboxylate
CID 24788093

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde?
The IUPAC name of (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde (CID 24788092) is (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde.
What is the SMILES notation for (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde?
The canonical SMILES for (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde is CC[Si](CC)(CC)O[C@H]1C[C@@](C)(O[Si](CC)(CC)CC)[C@H]2CC[C@@](O)(C=O)[C@@H](/C=C\1[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)O2.
What is the InChIKey of (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde?
The InChIKey is CQUHQKBSFIQDQW-IWVQVVPLSA-N. The full InChI is InChI=1S/C36H72O6Si3/c1-15-43(16-2,17-3)41-32-24-35(14,42-44(18-4,19-5)20-6)33-21-22-36(38,26-37)34(40-33)23-31(32)30(13)25-39-45(27(7)8,28(9)10)29(11)12/h23,26-30,32-34,38H,15-22,24-25H2,1-14H3/b31-23-/t30-,32+,33-,34-,35-,36-/m1/s1.
What are the key properties of (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde?
(1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde has a molecular weight of 685.22 g/mol, XLogP of 9.79, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5Z,7R,8S)-8-hydroxy-2-methyl-2,4-bis(triethylsilyloxy)-5-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-11-oxabicyclo[5.3.1]undec-5-ene-8-carbaldehyde is sourced from PubChem (CID 24788092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).