5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one

C27H28O7 — CID 163060436

About 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one

5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one (PubChem CID 163060436) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one.

Molecular Properties

• Compound Name: 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one
• PubChem CID: 163060436
• Molecular Formula: C27H28O7
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.18
• IUPAC Name: 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one
• SMILES: CC1(C)CCc2cc(C3=C(O)C(=Cc4ccc(CC5OC5(C)C)c(O)c4)OC3=O)c(O)cc2O1
• InChI: InChI=1S/C27H28O7/c1-26(2)8-7-16-11-17(19(29)13-20(16)33-26)23-24(30)21(32-25(23)31)10-14-5-6-15(18(28)9-14)12-22-27(3,4)34-22/h5-6,9-11,13,22,28-30H,7-8,12H2,1-4H3
• InChIKey: KNJYQCYHEZVEJH-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one?

The IUPAC name of 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one (CID 163060436) is 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one.

What is the SMILES notation for 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one?

The canonical SMILES for 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one is CC1(C)CCc2cc(C3=C(O)C(=Cc4ccc(CC5OC5(C)C)c(O)c4)OC3=O)c(O)cc2O1.

What is the InChIKey of 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one?

The InChIKey is KNJYQCYHEZVEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O7/c1-26(2)8-7-16-11-17(19(29)13-20(16)33-26)23-24(30)21(32-25(23)31)10-14-5-6-15(18(28)9-14)12-22-27(3,4)34-22/h5-6,9-11,13,22,28-30H,7-8,12H2,1-4H3.

What are the key properties of 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one?

5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one has a molecular weight of 464.51 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(3,3-dimethyloxiran-2-yl)methyl]-3-hydroxyphenyl]methylidene]-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)furan-2-one is sourced from PubChem (CID 163060436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).