[(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate

C25H29NO6 — CID 142382011

IUPAC[(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate
SMILES[H]/N=C/C1OC([C@H]2CC(=O)C(c3ccc(C#CC)cc3OC)=C2OC(C)=O)CC1CCOC
InChIInChI=1S/C25H29NO6/c1-5-6-16-7-8-18(21(11-16)30-4)24-20(28)13-19(25(24)31-15(2)27)22-12-17(9-10-29-3)23(14-26)32-22/h7-8,11,14,17,19,22-23,26H,9-10,12-13H2,1-4H3/b26-14+/t17?,19-,22?,23?/m1/s1
InChIKeyBYORTYMKRYQKJY-MROGDVFOSA-N
MW439.51 g/mol
LogP3.39
Rot. Bonds8

About [(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate

[(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate (PubChem CID 142382011) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate.

Molecular Properties

Compound Name[(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate
PubChem CID142382011
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name[(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate
SMILES[H]/N=C/C1OC([C@H]2CC(=O)C(c3ccc(C#CC)cc3OC)=C2OC(C)=O)CC1CCOC
InChIInChI=1S/C25H29NO6/c1-5-6-16-7-8-18(21(11-16)30-4)24-20(28)13-19(25(24)31-15(2)27)22-12-17(9-10-29-3)23(14-26)32-22/h7-8,11,14,17,19,22-23,26H,9-10,12-13H2,1-4H3/b26-14+/t17?,19-,22?,23?/m1/s1
InChIKeyBYORTYMKRYQKJY-MROGDVFOSA-N
XLogP3.39
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate?
The IUPAC name of [(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate (CID 142382011) is [(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate.
What is the SMILES notation for [(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate?
The canonical SMILES for [(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate is [H]/N=C/C1OC([C@H]2CC(=O)C(c3ccc(C#CC)cc3OC)=C2OC(C)=O)CC1CCOC.
What is the InChIKey of [(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate?
The InChIKey is BYORTYMKRYQKJY-MROGDVFOSA-N. The full InChI is InChI=1S/C25H29NO6/c1-5-6-16-7-8-18(21(11-16)30-4)24-20(28)13-19(25(24)31-15(2)27)22-12-17(9-10-29-3)23(14-26)32-22/h7-8,11,14,17,19,22-23,26H,9-10,12-13H2,1-4H3/b26-14+/t17?,19-,22?,23?/m1/s1.
What are the key properties of [(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate?
[(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate has a molecular weight of 439.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate is sourced from PubChem (CID 142382011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).