dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate

C19H32O6Si — CID 10861939

IUPACdimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C19H32O6Si/c1-18(2,3)26(6,7)25-11-14-13-10-19(16(21)23-4,17(22)24-5)9-12(13)8-15(14)20/h12-14H,8-11H2,1-7H3/t12?,13-,14-/m0/s1
InChIKeyNHHCPPFWEZQRNX-TTZKSVMKSA-N
MW384.55 g/mol
LogP2.96
Rot. Bonds5

About dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate

dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate (PubChem CID 10861939) has the molecular formula C19H32O6Si and a molecular weight of 384.55 g/mol. Its IUPAC name is dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
PubChem CID10861939
Molecular FormulaC19H32O6Si
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Namedimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C19H32O6Si/c1-18(2,3)26(6,7)25-11-14-13-10-19(16(21)23-4,17(22)24-5)9-12(13)8-15(14)20/h12-14H,8-11H2,1-7H3/t12?,13-,14-/m0/s1
InChIKeyNHHCPPFWEZQRNX-TTZKSVMKSA-N
XLogP2.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,2-Diethyl 5-oxo-octahydropentalene-2,2-dicarboxylate
CID 15647195
diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 135036865
diethyl (3aR,6aS)-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
CID 10923538
Methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
CID 57121033
Methyl 4-triethylsilyloxyspiro[4.4]nonane-3-carboxylate
CID 70828231
2-tert-butyl 2-ethyl 5-oxohexahydropentalene-2,2(1H)-dicarboxylate
CID 86690104
ethyl (1S,3aS,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
CID 90441703
Methyl 2-[6a-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-1,2,3a,4,5,6-hexahydropentalen-2-yl]-2-oxoacetate
CID 156694146
Bis[tert-butyl(dimethyl)silyl] 6-[dimethoxy(methyl)silyl]bicyclo[2.2.1]heptane-2,2-dicarboxylate
CID 176149464
trans-dimethyl (3S,4R)-3-(2-methoxy-2-oxoethyl)-4-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 10500383
cis-dimethyl (3S,4S)-4-[(1R,2R)-4,4-bis(methoxycarbonyl)-2-(triethylsilylmethyl)cyclopentyl]-2,2,3-trimethylcyclopentane-1,1-dicarboxylate
CID 10530501
cis-diethyl (3S,4R)-4-ethyl-2-methyl-3-(triethylsilylmethyl)cyclopentane-1,1-dicarboxylate
CID 10548102

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate (CID 10861939) is dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C1.
What is the InChIKey of dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
The InChIKey is NHHCPPFWEZQRNX-TTZKSVMKSA-N. The full InChI is InChI=1S/C19H32O6Si/c1-18(2,3)26(6,7)25-11-14-13-10-19(16(21)23-4,17(22)24-5)9-12(13)8-15(14)20/h12-14H,8-11H2,1-7H3/t12?,13-,14-/m0/s1.
What are the key properties of dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate has a molecular weight of 384.55 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 10861939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).