dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate

C21H38O4Si — CID 10691336

IUPACdimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate
SMILESCC[Si](CC)(CC)C[C@@H]1CC(C(=O)OC)(C(=O)OC)C2(CCCC2)[C@H]1C
InChIInChI=1S/C21H38O4Si/c1-7-26(8-2,9-3)15-17-14-21(18(22)24-5,19(23)25-6)20(16(17)4)12-10-11-13-20/h16-17H,7-15H2,1-6H3/t16-,17-/m0/s1
InChIKeyPGFMNSGVHMSIKC-IRXDYDNUSA-N
MW382.62 g/mol
LogP5.04
Rot. Bonds7

About dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate

dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate (PubChem CID 10691336) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate
PubChem CID10691336
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Namedimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate
SMILESCC[Si](CC)(CC)C[C@@H]1CC(C(=O)OC)(C(=O)OC)C2(CCCC2)[C@H]1C
InChIInChI=1S/C21H38O4Si/c1-7-26(8-2,9-3)15-17-14-21(18(22)24-5,19(23)25-6)20(16(17)4)12-10-11-13-20/h16-17H,7-15H2,1-6H3/t16-,17-/m0/s1
InChIKeyPGFMNSGVHMSIKC-IRXDYDNUSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

trans-dimethyl (3R,4R)-3-ethyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 101039601
trans-dimethyl (3S,4R)-3-(2-triethylsilylethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 10671515
trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 10500383
trans-dimethyl (3S,4S)-3-pentyl-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 102006866
diethyl 3-ethyl-4-(triethylsilylmethyl)cyclohexane-1,1-dicarboxylate
CID 101010846
trans-dimethyl (3S,4S)-3-ethyl-4-(4-triethylsilylbutyl)cyclopentane-1,1-dicarboxylate
CID 177499178
methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate
CID 79560514
dimethyl 3-methyl-4-[tri(propan-2-yl)silylmethyl]cyclopentane-1,1-dicarboxylate
CID 101154653
methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
cis-dimethyl (3S,4R)-3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 101176905
methyl tricyclo[4.2.2.01,6]decane-7-carboxylate
CID 12702214

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate?
The IUPAC name of dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate (CID 10691336) is dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate is CC[Si](CC)(CC)C[C@@H]1CC(C(=O)OC)(C(=O)OC)C2(CCCC2)[C@H]1C.
What is the InChIKey of dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate?
The InChIKey is PGFMNSGVHMSIKC-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-7-26(8-2,9-3)15-17-14-21(18(22)24-5,19(23)25-6)20(16(17)4)12-10-11-13-20/h16-17H,7-15H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate?
dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate has a molecular weight of 382.62 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R)-1-methyl-2-(triethylsilylmethyl)spiro[4.4]nonane-4,4-dicarboxylate is sourced from PubChem (CID 10691336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).