triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate

C18H26O6 — CID 11702816

IUPACtriethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C18H26O6/c1-5-22-15(19)12-8-11(4)13-9-18(10-14(12)13,16(20)23-6-2)17(21)24-7-3/h12-14H,4-10H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyQYPSCOHGHRBTPH-MCIONIFRSA-N
MW338.40 g/mol
LogP2.26
Rot. Bonds6

About triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate

triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate (PubChem CID 11702816) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
PubChem CID11702816
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Nametriethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
SMILESC=C1C[C@@H](C(=O)OCC)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12
InChIInChI=1S/C18H26O6/c1-5-22-15(19)12-8-11(4)13-9-18(10-14(12)13,16(20)23-6-2)17(21)24-7-3/h12-14H,4-10H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyQYPSCOHGHRBTPH-MCIONIFRSA-N
XLogP2.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate?
The IUPAC name of triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate (CID 11702816) is triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate.
What is the SMILES notation for triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate?
The canonical SMILES for triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate is C=C1C[C@@H](C(=O)OCC)[C@@H]2CC(C(=O)OCC)(C(=O)OCC)C[C@H]12.
What is the InChIKey of triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate?
The InChIKey is QYPSCOHGHRBTPH-MCIONIFRSA-N. The full InChI is InChI=1S/C18H26O6/c1-5-22-15(19)12-8-11(4)13-9-18(10-14(12)13,16(20)23-6-2)17(21)24-7-3/h12-14H,4-10H2,1-3H3/t12-,13-,14+/m1/s1.
What are the key properties of triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate?
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate is sourced from PubChem (CID 11702816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).