[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium

C34H35NO6 — CID 163162262

About [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium

[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163162262) has the molecular formula C34H35NO6 and a molecular weight of 553.66 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

• Compound Name: [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium
• PubChem CID: 163162262
• Molecular Formula: C34H35NO6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.25
• IUPAC Name: [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium
• SMILES: [H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c(CCc3cccc(-c4c[n-]c(C5(C)CCCC5)c4)c3)c(O)c(OC)c(O)c21
• InChI: InChI=1S/C34H34NO6/c1-34(14-3-4-15-34)28-17-23(19-35-28)22-7-5-6-20(16-22)8-13-25-30(38)33(40-2)31(39)29-26(37)18-27(41-32(25)29)21-9-11-24(36)12-10-21/h5-7,9-12,16-17,19,27,36H,3-4,8,13-15,18H2,1-2H3,(H2,37,38,39)/q-1/p+1
• InChIKey: LYQBKVRVONWVTC-UHFFFAOYSA-O
• XLogP: 6.47
• TPSA: 114.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium?

The IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163162262) is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium.

What is the SMILES notation for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium?

The canonical SMILES for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium is [H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c(CCc3cccc(-c4c[n-]c(C5(C)CCCC5)c4)c3)c(O)c(OC)c(O)c21.

What is the InChIKey of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium?

The InChIKey is LYQBKVRVONWVTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H34NO6/c1-34(14-3-4-15-34)28-17-23(19-35-28)22-7-5-6-20(16-22)8-13-25-30(38)33(40-2)31(39)29-26(37)18-27(41-32(25)29)21-9-11-24(36)12-10-21/h5-7,9-12,16-17,19,27,36H,3-4,8,13-15,18H2,1-2H3,(H2,37,38,39)/q-1/p+1.

What are the key properties of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium?

[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 553.66 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-[2-[3-[5-(1-methylcyclopentyl)pyrrol-1-id-3-yl]phenyl]ethyl]-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163162262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).