9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione

C35H28O7 — CID 170995384

IUPAC9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione
SMILESCOC1(Cc2ccc(O)cc2)C(=O)c2ccc3c(Cc4ccc(O)cc4)cc(Cc4ccc(O)cc4)c(O)c3c2C1=O
InChIInChI=1S/C35H28O7/c1-42-35(19-22-6-12-27(38)13-7-22)33(40)29-15-14-28-23(16-20-2-8-25(36)9-3-20)18-24(17-21-4-10-26(37)11-5-21)32(39)30(28)31(29)34(35)41/h2-15,18,36-39H,16-17,19H2,1H3
InChIKeyCZCOAIKIPLJLSX-UHFFFAOYSA-N
MW560.60 g/mol
LogP5.85
Rot. Bonds7

About 9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione

9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione (PubChem CID 170995384) has the molecular formula C35H28O7 and a molecular weight of 560.60 g/mol. Its IUPAC name is 9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione.

Molecular Properties

Compound Name9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione
PubChem CID170995384
Molecular FormulaC35H28O7
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC Name9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione
SMILESCOC1(Cc2ccc(O)cc2)C(=O)c2ccc3c(Cc4ccc(O)cc4)cc(Cc4ccc(O)cc4)c(O)c3c2C1=O
InChIInChI=1S/C35H28O7/c1-42-35(19-22-6-12-27(38)13-7-22)33(40)29-15-14-28-23(16-20-2-8-25(36)9-3-20)18-24(17-21-4-10-26(37)11-5-21)32(39)30(28)31(29)34(35)41/h2-15,18,36-39H,16-17,19H2,1H3
InChIKeyCZCOAIKIPLJLSX-UHFFFAOYSA-N
XLogP5.85
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione?
The IUPAC name of 9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione (CID 170995384) is 9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione.
What is the SMILES notation for 9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione?
The canonical SMILES for 9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione is COC1(Cc2ccc(O)cc2)C(=O)c2ccc3c(Cc4ccc(O)cc4)cc(Cc4ccc(O)cc4)c(O)c3c2C1=O.
What is the InChIKey of 9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione?
The InChIKey is CZCOAIKIPLJLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28O7/c1-42-35(19-22-6-12-27(38)13-7-22)33(40)29-15-14-28-23(16-20-2-8-25(36)9-3-20)18-24(17-21-4-10-26(37)11-5-21)32(39)30(28)31(29)34(35)41/h2-15,18,36-39H,16-17,19H2,1H3.
What are the key properties of 9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione?
9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione has a molecular weight of 560.60 g/mol, XLogP of 5.85, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2,6,8-tris[(4-hydroxyphenyl)methyl]-2-methoxycyclopenta[a]naphthalene-1,3-dione is sourced from PubChem (CID 170995384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).