diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate

C18H26O6 — CID 134943184

IUPACdiethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate
SMILESC/C=C1/CC(C(=O)OCC)(C(=O)OCC)C[C@@]2(C)OC(=O)CC[C@H]12
InChIInChI=1S/C18H26O6/c1-5-12-10-18(15(20)22-6-2,16(21)23-7-3)11-17(4)13(12)8-9-14(19)24-17/h5,13H,6-11H2,1-4H3/b12-5-/t13-,17-/m1/s1
InChIKeyODIIKJWLYAJCNO-DAKHSERISA-N
MW338.40 g/mol
LogP2.55
Rot. Bonds4

About diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate

diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate (PubChem CID 134943184) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate
PubChem CID134943184
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namediethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate
SMILESC/C=C1/CC(C(=O)OCC)(C(=O)OCC)C[C@@]2(C)OC(=O)CC[C@H]12
InChIInChI=1S/C18H26O6/c1-5-12-10-18(15(20)22-6-2,16(21)23-7-3)11-17(4)13(12)8-9-14(19)24-17/h5,13H,6-11H2,1-4H3/b12-5-/t13-,17-/m1/s1
InChIKeyODIIKJWLYAJCNO-DAKHSERISA-N
XLogP2.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.55
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 diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate?
The IUPAC name of diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate (CID 134943184) is diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate.
What is the SMILES notation for diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate?
The canonical SMILES for diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate is C/C=C1/CC(C(=O)OCC)(C(=O)OCC)C[C@@]2(C)OC(=O)CC[C@H]12.
What is the InChIKey of diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate?
The InChIKey is ODIIKJWLYAJCNO-DAKHSERISA-N. The full InChI is InChI=1S/C18H26O6/c1-5-12-10-18(15(20)22-6-2,16(21)23-7-3)11-17(4)13(12)8-9-14(19)24-17/h5,13H,6-11H2,1-4H3/b12-5-/t13-,17-/m1/s1.
What are the key properties of diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate?
diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4aR,5Z,8aR)-5-ethylidene-8a-methyl-2-oxo-4,4a,6,8-tetrahydro-3H-chromene-7,7-dicarboxylate is sourced from PubChem (CID 134943184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).