(5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one

C27H28O6 — CID 54678424

About (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one

(5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one (PubChem CID 54678424) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
• PubChem CID: 54678424
• Molecular Formula: C27H28O6
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.19
• IUPAC Name: (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
• SMILES: CC(C)=CCc1cc(/C=C2\OC(=O)C(c3cc4c(cc3O)OC(C)(C)CC4)=C2O)ccc1O
• InChI: InChI=1S/C27H28O6/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(30)24(26(31)32-23)19-13-18-9-10-27(3,4)33-22(18)14-21(19)29/h5-6,8,11-14,28-30H,7,9-10H2,1-4H3/b23-12-
• InChIKey: WYDYFAZFMGEORI-FMCGGJTJSA-N
• XLogP: 5.58
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?

The IUPAC name of (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one (CID 54678424) is (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one.

What is the SMILES notation for (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?

The canonical SMILES for (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one is CC(C)=CCc1cc(/C=C2\OC(=O)C(c3cc4c(cc3O)OC(C)(C)CC4)=C2O)ccc1O.

What is the InChIKey of (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?

The InChIKey is WYDYFAZFMGEORI-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H28O6/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(30)24(26(31)32-23)19-13-18-9-10-27(3,4)33-22(18)14-21(19)29/h5-6,8,11-14,28-30H,7,9-10H2,1-4H3/b23-12-.

What are the key properties of (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?

(5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one has a molecular weight of 448.52 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one is sourced from PubChem (CID 54678424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).