3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C23H24O5 — CID 142038273

About 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 142038273) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

• Compound Name: 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
• PubChem CID: 142038273
• Molecular Formula: C23H24O5
• Molecular Weight: 380.44 g/mol
• Exact Mass: 380.16
• IUPAC Name: 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(OCc3ccc(OC)cc3)c(O)c2)C1
• InChI: InChI=1S/C23H24O5/c1-15-9-18-14-28-22(25)23(18,11-15)12-17-5-8-21(20(24)10-17)27-13-16-3-6-19(26-2)7-4-16/h3-8,10,18,24H,1,9,11-14H2,2H3
• InChIKey: XJKMXNDDMDCTKG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

The IUPAC name of 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 142038273) is 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

What is the SMILES notation for 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

The canonical SMILES for 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2ccc(OCc3ccc(OC)cc3)c(O)c2)C1.

What is the InChIKey of 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

The InChIKey is XJKMXNDDMDCTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c1-15-9-18-14-28-22(25)23(18,11-15)12-17-5-8-21(20(24)10-17)27-13-16-3-6-19(26-2)7-4-16/h3-8,10,18,24H,1,9,11-14H2,2H3.

What are the key properties of 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?

3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 380.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 142038273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).