(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde

C22H42O4Si — CID 11795191

IUPAC(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde
SMILESCCCC[C@]1(C=O)CC[C@]2(CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C22H42O4Si/c1-8-9-12-21(17-23)14-15-22(26-21)13-10-18(2)19(25-22)11-16-24-27(6,7)20(3,4)5/h17-19H,8-16H2,1-7H3/t18-,19+,21+,22-/m0/s1
InChIKeyXMDXSEVENKDVQB-PSBKLILYSA-N
MW398.66 g/mol
LogP5.85
Rot. Bonds8

About (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde

(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde (PubChem CID 11795191) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde
PubChem CID11795191
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde
SMILESCCCC[C@]1(C=O)CC[C@]2(CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C22H42O4Si/c1-8-9-12-21(17-23)14-15-22(26-21)13-10-18(2)19(25-22)11-16-24-27(6,7)20(3,4)5/h17-19H,8-16H2,1-7H3/t18-,19+,21+,22-/m0/s1
InChIKeyXMDXSEVENKDVQB-PSBKLILYSA-N
XLogP5.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
(2S)-2-[(4S,5S,6S)-6-[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
CID 21638349
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal
CID 134863365
(2R)-2-methyl-4-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undecan-8-yl]butanal
CID 11476909
2-[(2R,3S,4S,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 175882106
(2S)-3-[(2R,3S,5R,6S,9R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanal
CID 10648068
(2S,5R,6R,7R,8R)-10-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6,8-bis(methoxymethoxy)-5,7-dimethyldecanal
CID 10671839
(2R)-3-[(2S,3R,5S,6S,9R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(2-methylpropan-2-yl)oxy]propanal
CID 10719179
1-[(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]prop-2-yn-1-one
CID 10836018
(2S,3R,4S)-4-[(2R,4R,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]-2-methyl-3-triethylsilyloxypentanal
CID 11038741
(2R)-4-[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-10-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]-2-ethylbutanal
CID 11060956

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde?
The IUPAC name of (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde (CID 11795191) is (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde.
What is the SMILES notation for (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde?
The canonical SMILES for (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde is CCCC[C@]1(C=O)CC[C@]2(CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde?
The InChIKey is XMDXSEVENKDVQB-PSBKLILYSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-8-9-12-21(17-23)14-15-22(26-21)13-10-18(2)19(25-22)11-16-24-27(6,7)20(3,4)5/h17-19H,8-16H2,1-7H3/t18-,19+,21+,22-/m0/s1.
What are the key properties of (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde?
(2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde has a molecular weight of 398.66 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8S,9R)-2-butyl-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decane-2-carbaldehyde is sourced from PubChem (CID 11795191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).