(2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal

C21H36O3Si — CID 11152744

IUPAC(2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal
SMILESCC1=CC[C@]2(CC1)C([C@@](C)(C=O)OCOCC[Si](C)(C)C)=CC[C@H]2C
InChIInChI=1S/C21H36O3Si/c1-17-9-11-21(12-10-17)18(2)7-8-19(21)20(3,15-22)24-16-23-13-14-25(4,5)6/h8-9,15,18H,7,10-14,16H2,1-6H3/t18-,20-,21-/m1/s1
InChIKeyBJNXIPGHYHCCNQ-HMXCVIKNSA-N
MW364.60 g/mol
LogP5.36
Rot. Bonds8

About (2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal

(2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal (PubChem CID 11152744) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal.

Molecular Properties

Compound Name(2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal
PubChem CID11152744
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal
SMILESCC1=CC[C@]2(CC1)C([C@@](C)(C=O)OCOCC[Si](C)(C)C)=CC[C@H]2C
InChIInChI=1S/C21H36O3Si/c1-17-9-11-21(12-10-17)18(2)7-8-19(21)20(3,15-22)24-16-23-13-14-25(4,5)6/h8-9,15,18H,7,10-14,16H2,1-6H3/t18-,20-,21-/m1/s1
InChIKeyBJNXIPGHYHCCNQ-HMXCVIKNSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
CID 11189904
7-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
CID 22643613
2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal
CID 177573674

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal?
The IUPAC name of (2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal (CID 11152744) is (2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal.
What is the SMILES notation for (2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal?
The canonical SMILES for (2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal is CC1=CC[C@]2(CC1)C([C@@](C)(C=O)OCOCC[Si](C)(C)C)=CC[C@H]2C.
What is the InChIKey of (2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal?
The InChIKey is BJNXIPGHYHCCNQ-HMXCVIKNSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-17-9-11-21(12-10-17)18(2)7-8-19(21)20(3,15-22)24-16-23-13-14-25(4,5)6/h8-9,15,18H,7,10-14,16H2,1-6H3/t18-,20-,21-/m1/s1.
What are the key properties of (2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal?
(2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal has a molecular weight of 364.60 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,5S)-1,8-dimethylspiro[4.5]deca-3,8-dien-4-yl]-2-(2-trimethylsilylethoxymethoxy)propanal is sourced from PubChem (CID 11152744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).