5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate

C18H24O7 — CID 44817209

IUPAC5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
SMILESC/C=C1/C(=O)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]2[C@H]1C(=O)OC
InChIInChI=1S/C18H24O7/c1-5-10-13(15(20)23-4)11-8-18(16(21)24-6-2,17(22)25-7-3)9-12(11)14(10)19/h5,11-13H,6-9H2,1-4H3/b10-5+/t11-,12+,13-/m0/s1
InChIKeyOKAGTDZWFNHEPW-ZFNYCVFOSA-N
MW352.38 g/mol
LogP1.44
Rot. Bonds5

About 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate

5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate (PubChem CID 44817209) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate.

Molecular Properties

Compound Name5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
PubChem CID44817209
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
SMILESC/C=C1/C(=O)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]2[C@H]1C(=O)OC
InChIInChI=1S/C18H24O7/c1-5-10-13(15(20)23-4)11-8-18(16(21)24-6-2,17(22)25-7-3)9-12(11)14(10)19/h5,11-13H,6-9H2,1-4H3/b10-5+/t11-,12+,13-/m0/s1
InChIKeyOKAGTDZWFNHEPW-ZFNYCVFOSA-N
XLogP1.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione
CID 163105526
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
dimethyl (3R,3aS)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11736851
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aS,6aR)-4-methylidene-6-propan-2-ylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate
CID 101428176
diethyl 2-[[(1S,2R)-2-formyl-5-oxocyclopentyl]methyl]-2-(3-methylbut-2-enyl)propanedioate
CID 134867059
dimethyl (1Z,3R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate
CID 139250213
diethyl (3aR,4Z,6aS)-4-ethylidene-6-methylidene-1,3,3a,6a-tetrahydropentalene-2,2-dicarboxylate
CID 15941461
Dimethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate
CID 23649797
dimethyl (1Z,3R,7R,11S)-9-oxotricyclo[9.3.0.03,7]tetradec-1-ene-5,5-dicarboxylate
CID 101519719

Frequently Asked Questions

What is the IUPAC name of 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
The IUPAC name of 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate (CID 44817209) is 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate.
What is the SMILES notation for 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
The canonical SMILES for 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate is C/C=C1/C(=O)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@@H]2[C@H]1C(=O)OC.
What is the InChIKey of 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
The InChIKey is OKAGTDZWFNHEPW-ZFNYCVFOSA-N. The full InChI is InChI=1S/C18H24O7/c1-5-10-13(15(20)23-4)11-8-18(16(21)24-6-2,17(22)25-7-3)9-12(11)14(10)19/h5,11-13H,6-9H2,1-4H3/b10-5+/t11-,12+,13-/m0/s1.
What are the key properties of 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate has a molecular weight of 352.38 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O,5-O'-diethyl 1-O-methyl (1R,2E,3aR,6aS)-2-ethylidene-3-oxo-3a,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate is sourced from PubChem (CID 44817209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).