[(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate

C23H26O7 — CID 50905603

IUPAC[(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate
SMILESCOc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)OC(=O)C1CCCO1)C2=O
InChIInChI=1S/C23H26O7/c1-13(2)7-8-16(30-23(26)19-6-5-11-29-19)14-12-15(24)20-17(27-3)9-10-18(28-4)21(20)22(14)25/h7,9-10,12,16,19H,5-6,8,11H2,1-4H3/t16-,19?/m1/s1
InChIKeyZHZIDBMZJNYKKL-VTBWFHPJSA-N
MW414.45 g/mol
LogP3.46
Rot. Bonds7

About [(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate

[(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate (PubChem CID 50905603) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is [(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate
PubChem CID50905603
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name[(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate
SMILESCOc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)OC(=O)C1CCCO1)C2=O
InChIInChI=1S/C23H26O7/c1-13(2)7-8-16(30-23(26)19-6-5-11-29-19)14-12-15(24)20-17(27-3)9-10-18(28-4)21(20)22(14)25/h7,9-10,12,16,19H,5-6,8,11H2,1-4H3/t16-,19?/m1/s1
InChIKeyZHZIDBMZJNYKKL-VTBWFHPJSA-N
XLogP3.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate?
The IUPAC name of [(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate (CID 50905603) is [(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate.
What is the SMILES notation for [(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate?
The canonical SMILES for [(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate is COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)OC(=O)C1CCCO1)C2=O.
What is the InChIKey of [(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate?
The InChIKey is ZHZIDBMZJNYKKL-VTBWFHPJSA-N. The full InChI is InChI=1S/C23H26O7/c1-13(2)7-8-16(30-23(26)19-6-5-11-29-19)14-12-15(24)20-17(27-3)9-10-18(28-4)21(20)22(14)25/h7,9-10,12,16,19H,5-6,8,11H2,1-4H3/t16-,19?/m1/s1.
What are the key properties of [(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate?
[(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] oxolane-2-carboxylate is sourced from PubChem (CID 50905603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).