dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate

C18H28O5Si — CID 101334653

IUPACdimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2[C@H](C1)C(=C(C)C)C(=O)[C@H]2[Si](C)(C)C
InChIInChI=1S/C18H28O5Si/c1-10(2)13-11-8-18(16(20)22-3,17(21)23-4)9-12(11)15(14(13)19)24(5,6)7/h11-12,15H,8-9H2,1-7H3/t11-,12+,15-/m0/s1
InChIKeyTYXLAKUXVMFURB-ZOWXZIJZSA-N
MW352.50 g/mol
LogP2.97
Rot. Bonds3

About dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate

dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate (PubChem CID 101334653) has the molecular formula C18H28O5Si and a molecular weight of 352.50 g/mol. Its IUPAC name is dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate
PubChem CID101334653
Molecular FormulaC18H28O5Si
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Namedimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2[C@H](C1)C(=C(C)C)C(=O)[C@H]2[Si](C)(C)C
InChIInChI=1S/C18H28O5Si/c1-10(2)13-11-8-18(16(20)22-3,17(21)23-4)9-12(11)15(14(13)19)24(5,6)7/h11-12,15H,8-9H2,1-7H3/t11-,12+,15-/m0/s1
InChIKeyTYXLAKUXVMFURB-ZOWXZIJZSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate
CID 12965689
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 102314109
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 102504790
dimethyl (3aR,4S,8aS)-8-methylidene-4-triethoxysilyl-6-trimethylsilyl-1,3,3a,4,7,8a-hexahydroazulene-2,2-dicarboxylate
CID 102112822
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate
CID 100968315
dimethyl (4E)-3-(2-methylprop-1-enyl)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101256704

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate (CID 101334653) is dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2[C@H](C1)C(=C(C)C)C(=O)[C@H]2[Si](C)(C)C.
What is the InChIKey of dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The InChIKey is TYXLAKUXVMFURB-ZOWXZIJZSA-N. The full InChI is InChI=1S/C18H28O5Si/c1-10(2)13-11-8-18(16(20)22-3,17(21)23-4)9-12(11)15(14(13)19)24(5,6)7/h11-12,15H,8-9H2,1-7H3/t11-,12+,15-/m0/s1.
What are the key properties of dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate?
dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate has a molecular weight of 352.50 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4S,6aS)-5-oxo-6-propan-2-ylidene-4-trimethylsilyl-3,3a,4,6a-tetrahydro-1H-pentalene-2,2-dicarboxylate is sourced from PubChem (CID 101334653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).