[7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium

C32H31NO7 — CID 163146418

About [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium

[7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163146418) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

• Compound Name: [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium
• PubChem CID: 163146418
• Molecular Formula: C32H31NO7
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.21
• IUPAC Name: [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium
• SMILES: [H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c(Cc3cc[n-]c3)c(O)c(OC)c(OCC[C@@H](O)/C=C/c3ccccc3)c21
• InChI: InChI=1S/C32H30NO7/c1-38-32-29(37)25(17-21-13-15-33-19-21)30-28(26(36)18-27(40-30)22-8-11-23(34)12-9-22)31(32)39-16-14-24(35)10-7-20-5-3-2-4-6-20/h2-13,15,19,24,27,34-35H,14,16-18H2,1H3,(H,36,37)/q-1/p+1/b10-7+/t24-,27?/m0/s1
• InChIKey: QRPUKZGASQBFCQ-DBFFZWILSA-O
• XLogP: 4.91
• TPSA: 123.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?

The IUPAC name of [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163146418) is [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium.

What is the SMILES notation for [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?

The canonical SMILES for [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium is [H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c(Cc3cc[n-]c3)c(O)c(OC)c(OCC[C@@H](O)/C=C/c3ccccc3)c21.

What is the InChIKey of [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?

The InChIKey is QRPUKZGASQBFCQ-DBFFZWILSA-O. The full InChI is InChI=1S/C32H30NO7/c1-38-32-29(37)25(17-21-13-15-33-19-21)30-28(26(36)18-27(40-30)22-8-11-23(34)12-9-22)31(32)39-16-14-24(35)10-7-20-5-3-2-4-6-20/h2-13,15,19,24,27,34-35H,14,16-18H2,1H3,(H,36,37)/q-1/p+1/b10-7+/t24-,27?/m0/s1.

What are the key properties of [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium?

[7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 541.60 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-hydroxy-2-(4-hydroxyphenyl)-5-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-6-methoxy-8-(pyrrol-1-id-3-ylmethyl)-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163146418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).