7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione

C30H26O8 — CID 161355132

IUPAC7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione
SMILESCC1(C)C=Cc2c(ccc3c2C(=O)C(=O)C=C3O)O1.CC1(C)CCc2c(ccc3c2C(=O)C(=O)C=C3O)O1
InChIInChI=1S/C15H14O4.C15H12O4/c2*1-15(2)6-5-9-12(19-15)4-3-8-10(16)7-11(17)14(18)13(8)9/h3-4,7,16H,5-6H2,1-2H3;3-7,16H,1-2H3
InChIKeyDFBPPGMAYQEIHK-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.99
Rot. Bonds

About 7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione

7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione (PubChem CID 161355132) has the molecular formula C30H26O8 and a molecular weight of 514.53 g/mol. Its IUPAC name is 7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione.

Molecular Properties

Compound Name7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione
PubChem CID161355132
Molecular FormulaC30H26O8
Molecular Weight514.53 g/mol
Exact Mass514.16
IUPAC Name7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione
SMILESCC1(C)C=Cc2c(ccc3c2C(=O)C(=O)C=C3O)O1.CC1(C)CCc2c(ccc3c2C(=O)C(=O)C=C3O)O1
InChIInChI=1S/C15H14O4.C15H12O4/c2*1-15(2)6-5-9-12(19-15)4-3-8-10(16)7-11(17)14(18)13(8)9/h3-4,7,16H,5-6H2,1-2H3;3-7,16H,1-2H3
InChIKeyDFBPPGMAYQEIHK-UHFFFAOYSA-N
XLogP4.99
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione?
The IUPAC name of 7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione (CID 161355132) is 7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione.
What is the SMILES notation for 7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione?
The canonical SMILES for 7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione is CC1(C)C=Cc2c(ccc3c2C(=O)C(=O)C=C3O)O1.CC1(C)CCc2c(ccc3c2C(=O)C(=O)C=C3O)O1.
What is the InChIKey of 7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione?
The InChIKey is DFBPPGMAYQEIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4.C15H12O4/c2*1-15(2)6-5-9-12(19-15)4-3-8-10(16)7-11(17)14(18)13(8)9/h3-4,7,16H,5-6H2,1-2H3;3-7,16H,1-2H3.
What are the key properties of 7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione?
7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione has a molecular weight of 514.53 g/mol, XLogP of 4.99, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,3-dimethylbenzo[f]chromene-9,10-dione;7-hydroxy-3,3-dimethyl-1,2-dihydrobenzo[f]chromene-9,10-dione is sourced from PubChem (CID 161355132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).