(E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one

C21H22O9 — CID 10905855

About (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one

(E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one (PubChem CID 10905855) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one
• PubChem CID: 10905855
• Molecular Formula: C21H22O9
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.13
• IUPAC Name: (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one
• SMILES: COCOc1cc2c(cc1/C=C/C(=O)c1ccc(OCOC)c(OC)c1O)OCO2
• InChI: InChI=1S/C21H22O9/c1-24-10-27-16-7-5-14(20(23)21(16)26-3)15(22)6-4-13-8-18-19(30-12-29-18)9-17(13)28-11-25-2/h4-9,23H,10-12H2,1-3H3/b6-4+
• InChIKey: OWQPJYHIBKUQNS-GQCTYLIASA-N
• XLogP: 2.99
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one (CID 10905855) is (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one is COCOc1cc2c(cc1/C=C/C(=O)c1ccc(OCOC)c(OC)c1O)OCO2.

What is the InChIKey of (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one?

The InChIKey is OWQPJYHIBKUQNS-GQCTYLIASA-N. The full InChI is InChI=1S/C21H22O9/c1-24-10-27-16-7-5-14(20(23)21(16)26-3)15(22)6-4-13-8-18-19(30-12-29-18)9-17(13)28-11-25-2/h4-9,23H,10-12H2,1-3H3/b6-4+.

What are the key properties of (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one?

(E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one has a molecular weight of 418.40 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]-3-[6-(methoxymethoxy)-1,3-benzodioxol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 10905855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).