2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate

C35H50O5Si — CID 56641441

IUPAC2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate
SMILESC[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@]12CC[C@](C)(C=O)[C@H]2CCOC(=O)C(C)(C)C
InChIInChI=1S/C35H50O5Si/c1-26-23-27(40-35(26)21-20-34(8,25-36)30(35)19-22-38-31(37)32(2,3)4)24-39-41(33(5,6)7,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,25-27,30H,19-24H2,1-8H3/t26-,27+,30+,34+,35-/m0/s1
InChIKeyHKQQRQRXCVDCFL-MYQJQZSQSA-N
MW578.87 g/mol
LogP6.32
Rot. Bonds9

About 2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate

2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 56641441) has the molecular formula C35H50O5Si and a molecular weight of 578.87 g/mol. Its IUPAC name is 2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate
PubChem CID56641441
Molecular FormulaC35H50O5Si
Molecular Weight578.87 g/mol
Exact Mass578.34
IUPAC Name2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate
SMILESC[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@]12CC[C@](C)(C=O)[C@H]2CCOC(=O)C(C)(C)C
InChIInChI=1S/C35H50O5Si/c1-26-23-27(40-35(26)21-20-34(8,25-36)30(35)19-22-38-31(37)32(2,3)4)24-39-41(33(5,6)7,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,25-27,30H,19-24H2,1-8H3/t26-,27+,30+,34+,35-/m0/s1
InChIKeyHKQQRQRXCVDCFL-MYQJQZSQSA-N
XLogP6.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.87
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate (CID 56641441) is 2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate is C[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@]12CC[C@](C)(C=O)[C@H]2CCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is HKQQRQRXCVDCFL-MYQJQZSQSA-N. The full InChI is InChI=1S/C35H50O5Si/c1-26-23-27(40-35(26)21-20-34(8,25-36)30(35)19-22-38-31(37)32(2,3)4)24-39-41(33(5,6)7,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,25-27,30H,19-24H2,1-8H3/t26-,27+,30+,34+,35-/m0/s1.
What are the key properties of 2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate?
2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 578.87 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5S,8S,9R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-formyl-4,8-dimethyl-1-oxaspiro[4.4]nonan-9-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 56641441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).