ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C18H26O5 — CID 101037666

IUPACditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CC2=CC(=O)C[C@H]2C1
InChIInChI=1S/C18H26O5/c1-16(2,3)22-14(20)18(15(21)23-17(4,5)6)9-11-7-13(19)8-12(11)10-18/h7,12H,8-10H2,1-6H3/t12-/m0/s1
InChIKeyXTDARGFWHPZZNZ-LBPRGKRZSA-N
MW322.40 g/mol
LogP2.97
Rot. Bonds2

About ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 101037666) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID101037666
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CC2=CC(=O)C[C@H]2C1
InChIInChI=1S/C18H26O5/c1-16(2,3)22-14(20)18(15(21)23-17(4,5)6)9-11-7-13(19)8-12(11)10-18/h7,12H,8-10H2,1-6H3/t12-/m0/s1
InChIKeyXTDARGFWHPZZNZ-LBPRGKRZSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
Diethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 9999842
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
Tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate
CID 11113849
ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11142280
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
Dimethyl 8-methyl-7-oxo-5-propan-2-yl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 11415949
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505
dimethyl (3R,3aS)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11736851
Dimethyl 5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11746673

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 101037666) is ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CC2=CC(=O)C[C@H]2C1.
What is the InChIKey of ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is XTDARGFWHPZZNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26O5/c1-16(2,3)22-14(20)18(15(21)23-17(4,5)6)9-11-7-13(19)8-12(11)10-18/h7,12H,8-10H2,1-6H3/t12-/m0/s1.
What are the key properties of ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 101037666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).