[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium

C26H29NO6 — CID 163164383

IUPAC[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(O)c(OC)c(O)c2C(CCC(C)C)c1cc[n-]c1
InChIInChI=1S/C26H28NO6/c1-14(2)4-9-18(16-10-11-27-13-16)21-23(30)26(32-3)24(31)22-19(29)12-20(33-25(21)22)15-5-7-17(28)8-6-15/h5-8,10-11,13-14,18,20,28H,4,9,12H2,1-3H3,(H2,29,30,31)/q-1/p+1
InChIKeySIQOWIFUHUNPQK-UHFFFAOYSA-O
MW451.52 g/mol
LogP4.75
Rot. Bonds7

About [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium

[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium (PubChem CID 163164383) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium.

Molecular Properties

Compound Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium
PubChem CID163164383
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium
SMILES[H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(O)c(OC)c(O)c2C(CCC(C)C)c1cc[n-]c1
InChIInChI=1S/C26H28NO6/c1-14(2)4-9-18(16-10-11-27-13-16)21-23(30)26(32-3)24(31)22-19(29)12-20(33-25(21)22)15-5-7-17(28)8-6-15/h5-8,10-11,13-14,18,20,28H,4,9,12H2,1-3H3,(H2,29,30,31)/q-1/p+1
InChIKeySIQOWIFUHUNPQK-UHFFFAOYSA-O
XLogP4.75
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
The IUPAC name of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium (CID 163164383) is [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium.
What is the SMILES notation for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
The canonical SMILES for [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium is [H]/[O+]=C1\CC(c2ccc(O)cc2)Oc2c1c(O)c(OC)c(O)c2C(CCC(C)C)c1cc[n-]c1.
What is the InChIKey of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
The InChIKey is SIQOWIFUHUNPQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28NO6/c1-14(2)4-9-18(16-10-11-27-13-16)21-23(30)26(32-3)24(31)22-19(29)12-20(33-25(21)22)15-5-7-17(28)8-6-15/h5-8,10-11,13-14,18,20,28H,4,9,12H2,1-3H3,(H2,29,30,31)/q-1/p+1.
What are the key properties of [5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium?
[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-8-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium has a molecular weight of 451.52 g/mol, XLogP of 4.75, 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-(4-methyl-1-pyrrol-1-id-3-ylpentyl)-2,3-dihydrochromen-4-ylidene]oxidanium is sourced from PubChem (CID 163164383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).