5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol

C40H42O4 — CID 162647068

IUPAC5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol
SMILESCC(C)=CCCC1(C)C=Cc2c(-c3c4c(c5ccccc5c3O)OC(C)(CCC=C(C)C)C=C4)c(O)c3ccccc3c2O1
InChIInChI=1S/C40H42O4/c1-25(2)13-11-21-39(5)23-19-31-33(35(41)27-15-7-9-17-29(27)37(31)43-39)34-32-20-24-40(6,22-12-14-26(3)4)44-38(32)30-18-10-8-16-28(30)36(34)42/h7-10,13-20,23-24,41-42H,11-12,21-22H2,1-6H3
InChIKeyQONRUBHKACJNHR-UHFFFAOYSA-N
MW586.77 g/mol
LogP10.89
Rot. Bonds7

About 5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol

5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol (PubChem CID 162647068) has the molecular formula C40H42O4 and a molecular weight of 586.77 g/mol. Its IUPAC name is 5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol.

Molecular Properties

Compound Name5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol
PubChem CID162647068
Molecular FormulaC40H42O4
Molecular Weight586.77 g/mol
Exact Mass586.31
IUPAC Name5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol
SMILESCC(C)=CCCC1(C)C=Cc2c(-c3c4c(c5ccccc5c3O)OC(C)(CCC=C(C)C)C=C4)c(O)c3ccccc3c2O1
InChIInChI=1S/C40H42O4/c1-25(2)13-11-21-39(5)23-19-31-33(35(41)27-15-7-9-17-29(27)37(31)43-39)34-32-20-24-40(6,22-12-14-26(3)4)44-38(32)30-18-10-8-16-28(30)36(34)42/h7-10,13-20,23-24,41-42H,11-12,21-22H2,1-6H3
InChIKeyQONRUBHKACJNHR-UHFFFAOYSA-N
XLogP10.89
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol?
The IUPAC name of 5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol (CID 162647068) is 5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol.
What is the SMILES notation for 5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol?
The canonical SMILES for 5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol is CC(C)=CCCC1(C)C=Cc2c(-c3c4c(c5ccccc5c3O)OC(C)(CCC=C(C)C)C=C4)c(O)c3ccccc3c2O1.
What is the InChIKey of 5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol?
The InChIKey is QONRUBHKACJNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O4/c1-25(2)13-11-21-39(5)23-19-31-33(35(41)27-15-7-9-17-29(27)37(31)43-39)34-32-20-24-40(6,22-12-14-26(3)4)44-38(32)30-18-10-8-16-28(30)36(34)42/h7-10,13-20,23-24,41-42H,11-12,21-22H2,1-6H3.
What are the key properties of 5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol?
5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol has a molecular weight of 586.77 g/mol, XLogP of 10.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-5-yl]-2-methyl-2-(4-methylpent-3-enyl)benzo[h]chromen-6-ol is sourced from PubChem (CID 162647068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).