3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate

C21H28O9 — CID 54707719

IUPAC3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
SMILESCCOC(=O)C1=C(C)C(C(=O)OC)C2(C)C(C(=O)OCC)=C(O)C(C(=O)OC)C12C
InChIInChI=1S/C21H28O9/c1-8-29-18(25)12-10(3)11(16(23)27-6)20(4)14(19(26)30-9-2)15(22)13(17(24)28-7)21(12,20)5/h11,13,22H,8-9H2,1-7H3
InChIKeyVFEPAWLUHVWSIP-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.86
Rot. Bonds6

About 3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate

3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 54707719) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Name3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
PubChem CID54707719
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
SMILESCCOC(=O)C1=C(C)C(C(=O)OC)C2(C)C(C(=O)OCC)=C(O)C(C(=O)OC)C12C
InChIInChI=1S/C21H28O9/c1-8-29-18(25)12-10(3)11(16(23)27-6)20(4)14(19(26)30-9-2)15(22)13(17(24)28-7)21(12,20)5/h11,13,22H,8-9H2,1-7H3
InChIKeyVFEPAWLUHVWSIP-UHFFFAOYSA-N
XLogP1.86
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of 3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate (CID 54707719) is 3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for 3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for 3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate is CCOC(=O)C1=C(C)C(C(=O)OC)C2(C)C(C(=O)OCC)=C(O)C(C(=O)OC)C12C.
What is the InChIKey of 3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is VFEPAWLUHVWSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O9/c1-8-29-18(25)12-10(3)11(16(23)27-6)20(4)14(19(26)30-9-2)15(22)13(17(24)28-7)21(12,20)5/h11,13,22H,8-9H2,1-7H3.
What are the key properties of 3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 424.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 54707719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).