(5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol

C26H44O4Si — CID 99772665

IUPAC(5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol
SMILESCC(C)(C)[Si](C)(C)OCCC[C@@]1(O)C[C@H](COCc2ccccc2)C[C@]2(CCCO2)C1
InChIInChI=1S/C26H44O4Si/c1-24(2,3)31(4,5)30-16-9-13-25(27)17-23(18-26(21-25)14-10-15-29-26)20-28-19-22-11-7-6-8-12-22/h6-8,11-12,23,27H,9-10,13-21H2,1-5H3/t23-,25+,26+/m0/s1
InChIKeyFLHSZWOWDZYQDN-SKBVVQJISA-N
MW448.72 g/mol
LogP6.09
Rot. Bonds9

About (5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol

(5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol (PubChem CID 99772665) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol.

Molecular Properties

Compound Name(5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol
PubChem CID99772665
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name(5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol
SMILESCC(C)(C)[Si](C)(C)OCCC[C@@]1(O)C[C@H](COCc2ccccc2)C[C@]2(CCCO2)C1
InChIInChI=1S/C26H44O4Si/c1-24(2,3)31(4,5)30-16-9-13-25(27)17-23(18-26(21-25)14-10-15-29-26)20-28-19-22-11-7-6-8-12-22/h6-8,11-12,23,27H,9-10,13-21H2,1-5H3/t23-,25+,26+/m0/s1
InChIKeyFLHSZWOWDZYQDN-SKBVVQJISA-N
XLogP6.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R,9R)-9-(phenylmethoxymethyl)-7-prop-2-enyl-1-oxaspiro[4.5]decan-7-ol
CID 10615361
tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 46209836
9-methyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963355
2-(phenylmethoxymethyl)-5-oxa-8-azaspiro[3.5]nonane
CID 155893606
tert-butyl-dimethyl-[4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybutoxy]silane
CID 178166627
(7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7-(2-phenylmethoxyethyl)pyrido[1,2-a]indol-6-one
CID 132554177
tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane
CID 11269593
2-methyl-2-(2-phenylmethoxyethyl)oxolane
CID 151587954
9-benzyl-7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963356
4-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2-(2-phenylmethoxyethyl)morpholin-3-one
CID 131747384
8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963344
tert-butyl-[[(2R,4S,5S,6R)-4,5-dibromo-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-dimethylsilane
CID 10505813

Frequently Asked Questions

What is the IUPAC name of (5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol?
The IUPAC name of (5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol (CID 99772665) is (5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol.
What is the SMILES notation for (5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol?
The canonical SMILES for (5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol is CC(C)(C)[Si](C)(C)OCCC[C@@]1(O)C[C@H](COCc2ccccc2)C[C@]2(CCCO2)C1.
What is the InChIKey of (5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol?
The InChIKey is FLHSZWOWDZYQDN-SKBVVQJISA-N. The full InChI is InChI=1S/C26H44O4Si/c1-24(2,3)31(4,5)30-16-9-13-25(27)17-23(18-26(21-25)14-10-15-29-26)20-28-19-22-11-7-6-8-12-22/h6-8,11-12,23,27H,9-10,13-21H2,1-5H3/t23-,25+,26+/m0/s1.
What are the key properties of (5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol?
(5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol has a molecular weight of 448.72 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,9S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-9-(phenylmethoxymethyl)-1-oxaspiro[4.5]decan-7-ol is sourced from PubChem (CID 99772665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).