7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde

C29H28O9 — CID 162459086

IUPAC7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde
SMILESCC(C)c1c(O)c(O)cc2c1C(=O)C=C(C1C(=O)c3c(C=O)c(O)c(O)c(C(C)C)c3C(=O)C1(C)C)C2=O
InChIInChI=1S/C29H28O9/c1-10(2)17-19-12(7-16(32)25(17)35)23(33)13(8-15(19)31)22-26(36)20-14(9-30)24(34)27(37)18(11(3)4)21(20)28(38)29(22,5)6/h7-11,22,32,34-35,37H,1-6H3
InChIKeyIUOGIWWPHCFMHT-UHFFFAOYSA-N
MW520.53 g/mol
LogP4.60
Rot. Bonds4

About 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde

7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde (PubChem CID 162459086) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde
PubChem CID162459086
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde
SMILESCC(C)c1c(O)c(O)cc2c1C(=O)C=C(C1C(=O)c3c(C=O)c(O)c(O)c(C(C)C)c3C(=O)C1(C)C)C2=O
InChIInChI=1S/C29H28O9/c1-10(2)17-19-12(7-16(32)25(17)35)23(33)13(8-15(19)31)22-26(36)20-14(9-30)24(34)27(37)18(11(3)4)21(20)28(38)29(22,5)6/h7-11,22,32,34-35,37H,1-6H3
InChIKeyIUOGIWWPHCFMHT-UHFFFAOYSA-N
XLogP4.60
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde?
The IUPAC name of 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde (CID 162459086) is 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde.
What is the SMILES notation for 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde?
The canonical SMILES for 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde is CC(C)c1c(O)c(O)cc2c1C(=O)C=C(C1C(=O)c3c(C=O)c(O)c(O)c(C(C)C)c3C(=O)C1(C)C)C2=O.
What is the InChIKey of 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde?
The InChIKey is IUOGIWWPHCFMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O9/c1-10(2)17-19-12(7-16(32)25(17)35)23(33)13(8-15(19)31)22-26(36)20-14(9-30)24(34)27(37)18(11(3)4)21(20)28(38)29(22,5)6/h7-11,22,32,34-35,37H,1-6H3.
What are the key properties of 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde?
7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde has a molecular weight of 520.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 162459086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).