(3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione

C60H56O11 — CID 135412596

IUPAC(3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[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=C[C@@](C)(CCC=C(C)C)O6)C4=O)C(=O)c4c(ccc5c4C=C[C@@](C)(CCC=C(C)C)O5)C2=O)C3=O)O1
InChIInChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1
InChIKeyIJDNMADFCZSLQD-UPMPAGDASA-N
MW953.10 g/mol
LogP12.88
Rot. Bonds11

About (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione

(3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione (PubChem CID 135412596) has the molecular formula C60H56O11 and a molecular weight of 953.10 g/mol. Its IUPAC name is (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione.

Molecular Properties

Compound Name(3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione
PubChem CID135412596
Molecular FormulaC60H56O11
Molecular Weight953.10 g/mol
Exact Mass952.38
IUPAC Name(3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[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=C[C@@](C)(CCC=C(C)C)O6)C4=O)C(=O)c4c(ccc5c4C=C[C@@](C)(CCC=C(C)C)O5)C2=O)C3=O)O1
InChIInChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1
InChIKeyIJDNMADFCZSLQD-UPMPAGDASA-N
XLogP12.88
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.10
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione?
The IUPAC name of (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione (CID 135412596) is (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione.
What is the SMILES notation for (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione?
The canonical SMILES for (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[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=C[C@@](C)(CCC=C(C)C)O6)C4=O)C(=O)c4c(ccc5c4C=C[C@@](C)(CCC=C(C)C)O5)C2=O)C3=O)O1.
What is the InChIKey of (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione?
The InChIKey is IJDNMADFCZSLQD-UPMPAGDASA-N. The full InChI is InChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1.
What are the key properties of (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione?
(3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione has a molecular weight of 953.10 g/mol, XLogP of 12.88, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione is sourced from PubChem (CID 135412596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).