triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate

C19H28O6 — CID 138978749

IUPACtriethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@]12C
InChIInChI=1S/C19H28O6/c1-6-23-15(20)13-9-12(4)18(5)11-19(10-14(13)18,16(21)24-7-2)17(22)25-8-3/h13-14H,4,6-11H2,1-3,5H3/t13-,14+,18-/m1/s1
InChIKeyLXLPQXJGEOBFCU-QWQRMKEZSA-N
MW352.43 g/mol
LogP2.65
Rot. Bonds6

About triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate

triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate (PubChem CID 138978749) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
PubChem CID138978749
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Nametriethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@]12C
InChIInChI=1S/C19H28O6/c1-6-23-15(20)13-9-12(4)18(5)11-19(10-14(13)18,16(21)24-7-2)17(22)25-8-3/h13-14H,4,6-11H2,1-3,5H3/t13-,14+,18-/m1/s1
InChIKeyLXLPQXJGEOBFCU-QWQRMKEZSA-N
XLogP2.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
CID 135062912
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091
methyl (3aS,5S,6aR)-3-oxo-5-prop-2-enyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10799154
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 11173101
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
Dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
Ethyl 4-methylidenetricyclo[3.3.3.01,5]undecane-2-carboxylate
CID 14143762
trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 15327124
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060

Frequently Asked Questions

What is the IUPAC name of triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
The IUPAC name of triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate (CID 138978749) is triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate.
What is the SMILES notation for triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
The canonical SMILES for triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate is C=C1C[C@@H](C(=O)OCC)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@]12C.
What is the InChIKey of triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
The InChIKey is LXLPQXJGEOBFCU-QWQRMKEZSA-N. The full InChI is InChI=1S/C19H28O6/c1-6-23-15(20)13-9-12(4)18(5)11-19(10-14(13)18,16(21)24-7-2)17(22)25-8-3/h13-14H,4,6-11H2,1-3,5H3/t13-,14+,18-/m1/s1.
What are the key properties of triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate?
triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (1R,3aS,6aS)-3a-methyl-3-methylidene-2,4,6,6a-tetrahydro-1H-pentalene-1,5,5-tricarboxylate is sourced from PubChem (CID 138978749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).