1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one

C27H34O9 — CID 168878103

About 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one

1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one (PubChem CID 168878103) has the molecular formula C27H34O9 and a molecular weight of 502.56 g/mol. Its IUPAC name is 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 168878103
• Molecular Formula: C27H34O9
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
• SMILES: C=C(C)CCc1c(OCOC)cc(OCOC)c(C(=O)C=Cc2ccc(OC)c(OCOC)c2)c1O
• InChI: InChI=1S/C27H34O9/c1-18(2)7-10-20-23(34-15-30-3)14-25(36-17-32-5)26(27(20)29)21(28)11-8-19-9-12-22(33-6)24(13-19)35-16-31-4/h8-9,11-14,29H,1,7,10,15-17H2,2-6H3
• InChIKey: JXVYMDCJEMAYOR-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	4.75
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one (CID 168878103) is 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one is C=C(C)CCc1c(OCOC)cc(OCOC)c(C(=O)C=Cc2ccc(OC)c(OCOC)c2)c1O.

What is the InChIKey of 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one?

The InChIKey is JXVYMDCJEMAYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O9/c1-18(2)7-10-20-23(34-15-30-3)14-25(36-17-32-5)26(27(20)29)21(28)11-8-19-9-12-22(33-6)24(13-19)35-16-31-4/h8-9,11-14,29H,1,7,10,15-17H2,2-6H3.

What are the key properties of 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one?

1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one has a molecular weight of 502.56 g/mol, XLogP of 4.75, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 168878103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).