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

C45H34O10 — CID 136862759

IUPAC9-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
SMILESCC(C)=CCC[C@]1(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)c4ccccc4C2=O)C3=O)O1
InChIInChI=1S/C45H34O10/c1-21(2)9-8-18-45(5)20-17-25-29(55-45)15-13-27-31(25)41(51)43(53)35(39(27)49)33-32(36(46)22-10-6-7-11-23(22)37(33)47)34-38(48)26-12-14-28-24(16-19-44(3,4)54-28)30(26)40(50)42(34)52/h6-7,9-17,19-20,52-53H,8,18H2,1-5H3/t45-/m1/s1
InChIKeySYXKSKVIKCQFMY-WBVITSLISA-N
MW734.76 g/mol
LogP8.24
Rot. Bonds5

About 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

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 (PubChem CID 136862759) has the molecular formula C45H34O10 and a molecular weight of 734.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID136862759
Molecular FormulaC45H34O10
Molecular Weight734.76 g/mol
Exact Mass734.22
IUPAC Name9-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
SMILESCC(C)=CCC[C@]1(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)c4ccccc4C2=O)C3=O)O1
InChIInChI=1S/C45H34O10/c1-21(2)9-8-18-45(5)20-17-25-29(55-45)15-13-27-31(25)41(51)43(53)35(39(27)49)33-32(36(46)22-10-6-7-11-23(22)37(33)47)34-38(48)26-12-14-28-24(16-19-44(3,4)54-28)30(26)40(50)42(34)52/h6-7,9-17,19-20,52-53H,8,18H2,1-5H3/t45-/m1/s1
InChIKeySYXKSKVIKCQFMY-WBVITSLISA-N
XLogP8.24
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.76
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCC[C@]1(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)c4ccccc4C2=O)C3=O)O1.
What is the InChIKey of 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?
The InChIKey is SYXKSKVIKCQFMY-WBVITSLISA-N. The full InChI is InChI=1S/C45H34O10/c1-21(2)9-8-18-45(5)20-17-25-29(55-45)15-13-27-31(25)41(51)43(53)35(39(27)49)33-32(36(46)22-10-6-7-11-23(22)37(33)47)34-38(48)26-12-14-28-24(16-19-44(3,4)54-28)30(26)40(50)42(34)52/h6-7,9-17,19-20,52-53H,8,18H2,1-5H3/t45-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 734.76 g/mol, XLogP of 8.24, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136862759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).