ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C19H28O5 — CID 11142280

IUPACditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCC1=C2CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@H]2CC1=O
InChIInChI=1S/C19H28O5/c1-11-13-10-19(9-12(13)8-14(11)20,15(21)23-17(2,3)4)16(22)24-18(5,6)7/h12H,8-10H2,1-7H3/t12-/m1/s1
InChIKeyZDHBHTSSBNAVBS-GFCCVEGCSA-N
MW336.43 g/mol
LogP3.36
Rot. Bonds2

About ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 11142280) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID11142280
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nameditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCC1=C2CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@H]2CC1=O
InChIInChI=1S/C19H28O5/c1-11-13-10-19(9-12(13)8-14(11)20,15(21)23-17(2,3)4)16(22)24-18(5,6)7/h12H,8-10H2,1-7H3/t12-/m1/s1
InChIKeyZDHBHTSSBNAVBS-GFCCVEGCSA-N
XLogP3.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.36
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
diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
CID 10447155
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
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
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
diethyl (3aR)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11808093

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 11142280) is ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CC1=C2CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@H]2CC1=O.
What is the InChIKey of ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is ZDHBHTSSBNAVBS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H28O5/c1-11-13-10-19(9-12(13)8-14(11)20,15(21)23-17(2,3)4)16(22)24-18(5,6)7/h12H,8-10H2,1-7H3/t12-/m1/s1.
What are the key properties of ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 11142280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).