8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione

C45H32O11 — CID 135908162

IUPAC8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione
SMILESCC1(C)C=Cc2c(ccc3c2C(=O)C(O)=C(C2=C(C4=C(O)C(=O)c5c(ccc6c5C=CC(C)(C)O6)C4=O)C(=O)c4c(ccc5c4C=CC(C)(C)O5)C2=O)C3=O)O1
InChIInChI=1S/C45H32O11/c1-43(2)16-13-19-25(54-43)10-7-22-28(19)38(49)32(34-37(48)24-9-12-27-21(15-18-45(5,6)56-27)30(24)40(51)42(34)53)31(35(22)46)33-36(47)23-8-11-26-20(14-17-44(3,4)55-26)29(23)39(50)41(33)52/h7-18,52-53H,1-6H3
InChIKeyDIAPMCYUCQBGSA-UHFFFAOYSA-N
MW748.74 g/mol
LogP7.70
Rot. Bonds2

About 8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione

8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione (PubChem CID 135908162) has the molecular formula C45H32O11 and a molecular weight of 748.74 g/mol. Its IUPAC name is 8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione.

Molecular Properties

Compound Name8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione
PubChem CID135908162
Molecular FormulaC45H32O11
Molecular Weight748.74 g/mol
Exact Mass748.19
IUPAC Name8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione
SMILESCC1(C)C=Cc2c(ccc3c2C(=O)C(O)=C(C2=C(C4=C(O)C(=O)c5c(ccc6c5C=CC(C)(C)O6)C4=O)C(=O)c4c(ccc5c4C=CC(C)(C)O5)C2=O)C3=O)O1
InChIInChI=1S/C45H32O11/c1-43(2)16-13-19-25(54-43)10-7-22-28(19)38(49)32(34-37(48)24-9-12-27-21(15-18-45(5,6)56-27)30(24)40(51)42(34)53)31(35(22)46)33-36(47)23-8-11-26-20(14-17-44(3,4)55-26)29(23)39(50)41(33)52/h7-18,52-53H,1-6H3
InChIKeyDIAPMCYUCQBGSA-UHFFFAOYSA-N
XLogP7.70
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.74
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

9-hydroxy-8-[3-(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-1,4-dioxo-6-pentoxynaphthalen-2-yl]-3,3-dimethylbenzo[f]chromene-7,10-dione
CID 135886390
9-hydroxy-8-[3-[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl]-3,3-dimethylbenzo[f]chromene-7,10-dione
CID 136862759
9-bromo-3,3-dimethylbenzo[f]chromene-7,8,10-trione
CID 11544552
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
2,2,8,8-tetramethylpyrano[3,2-g]chromen-5-ol
CID 86035847
(5E)-5-(2,2-dimethyl-6-oxobenzo[h]chromen-5-ylidene)-2,2-dimethylbenzo[h]chromen-6-one
CID 3037329
7-hydroxy-3-methyl-3-(3-methylbut-2-enyl)benzo[f]chromene-9,10-dione
CID 162970336
5-hydroxy-2,2-dimethyl-8H-furo[3,4-g]chromen-6-one
CID 636462
2-ethyl-8,8-dimethylpyrano[2,3-f]chromen-4-one
CID 11357304
8-(1,4-dioxonaphthalen-2-yl)-7-hydroxy-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-9,10-dione
CID 4301466
2,2,5-trimethylchromene-6-carbaldehyde
CID 118199611
1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004

Frequently Asked Questions

What is the IUPAC name of 8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione?
The IUPAC name of 8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione (CID 135908162) is 8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione.
What is the SMILES notation for 8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione?
The canonical SMILES for 8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione is CC1(C)C=Cc2c(ccc3c2C(=O)C(O)=C(C2=C(C4=C(O)C(=O)c5c(ccc6c5C=CC(C)(C)O6)C4=O)C(=O)c4c(ccc5c4C=CC(C)(C)O5)C2=O)C3=O)O1.
What is the InChIKey of 8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione?
The InChIKey is DIAPMCYUCQBGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32O11/c1-43(2)16-13-19-25(54-43)10-7-22-28(19)38(49)32(34-37(48)24-9-12-27-21(15-18-45(5,6)56-27)30(24)40(51)42(34)53)31(35(22)46)33-36(47)23-8-11-26-20(14-17-44(3,4)55-26)29(23)39(50)41(33)52/h7-18,52-53H,1-6H3.
What are the key properties of 8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione?
8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione has a molecular weight of 748.74 g/mol, XLogP of 7.70, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-bis(9-hydroxy-3,3-dimethyl-7,10-dioxobenzo[f]chromen-8-yl)-3,3-dimethylbenzo[f]chromene-7,10-dione is sourced from PubChem (CID 135908162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).