1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol

C45H38O4 — CID 91113167

IUPAC1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol
SMILESCc1ccc2cc(O)c(Cc3cc4cc(C)ccc4c(-c4c(O)ccc5cc(C)ccc45)c3O)cc2c1.Cc1ccc2cc(O)ccc2c1
InChIInChI=1S/C34H28O3.C11H10O/c1-19-4-7-22-18-31(36)26(15-24(22)13-19)17-27-16-25-14-21(3)6-10-29(25)33(34(27)37)32-28-9-5-20(2)12-23(28)8-11-30(32)35;1-8-2-3-10-7-11(12)5-4-9(10)6-8/h4-16,18,35-37H,17H2,1-3H3;2-7,12H,1H3
InChIKeyXSBGLIDCLFQFFJ-UHFFFAOYSA-N
MW642.80 g/mol
LogP11.30
Rot. Bonds3

About 1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol

1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol (PubChem CID 91113167) has the molecular formula C45H38O4 and a molecular weight of 642.80 g/mol. Its IUPAC name is 1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol.

Molecular Properties

Compound Name1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol
PubChem CID91113167
Molecular FormulaC45H38O4
Molecular Weight642.80 g/mol
Exact Mass642.28
IUPAC Name1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol
SMILESCc1ccc2cc(O)c(Cc3cc4cc(C)ccc4c(-c4c(O)ccc5cc(C)ccc45)c3O)cc2c1.Cc1ccc2cc(O)ccc2c1
InChIInChI=1S/C34H28O3.C11H10O/c1-19-4-7-22-18-31(36)26(15-24(22)13-19)17-27-16-25-14-21(3)6-10-29(25)33(34(27)37)32-28-9-5-20(2)12-23(28)8-11-30(32)35;1-8-2-3-10-7-11(12)5-4-9(10)6-8/h4-16,18,35-37H,17H2,1-3H3;2-7,12H,1H3
InChIKeyXSBGLIDCLFQFFJ-UHFFFAOYSA-N
XLogP11.30
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 511.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethyl-2,6-dimethylnaphthalen-1-yl)-6-methylnaphthalen-2-ol
CID 142805248
1-(2-hydroxy-5-methylphenyl)naphthalene-2,6-diol
CID 10015760
6-bromo-3-[[7-bromo-4-(6-bromo-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalen-2-yl]methoxymethyl]-1-(6-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101427403
CID 159499865
CID 159499865
7-methylnaphthalen-2-ol
CID 67841093
6-methylnaphthalene-1,2,3-triol
CID 22497955
2-[(1,6-dihydroxynaphthalen-2-yl)methyl]naphthalene-1,6-diol
CID 67893897
3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 10985666
1-(2,7-dihydroxynaphthalen-1-yl)naphthalene-2,7-diol
CID 11415880
2-bromo-6-methylnaphthalene;6-bromonaphthalen-2-ol
CID 161075260
2,6-bis[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;phosphane
CID 174155977
3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101021854

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol?
The IUPAC name of 1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol (CID 91113167) is 1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol.
What is the SMILES notation for 1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol?
The canonical SMILES for 1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol is Cc1ccc2cc(O)c(Cc3cc4cc(C)ccc4c(-c4c(O)ccc5cc(C)ccc45)c3O)cc2c1.Cc1ccc2cc(O)ccc2c1.
What is the InChIKey of 1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol?
The InChIKey is XSBGLIDCLFQFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O3.C11H10O/c1-19-4-7-22-18-31(36)26(15-24(22)13-19)17-27-16-25-14-21(3)6-10-29(25)33(34(27)37)32-28-9-5-20(2)12-23(28)8-11-30(32)35;1-8-2-3-10-7-11(12)5-4-9(10)6-8/h4-16,18,35-37H,17H2,1-3H3;2-7,12H,1H3.
What are the key properties of 1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol?
1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol has a molecular weight of 642.80 g/mol, XLogP of 11.30, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-6-methylnaphthalen-1-yl)-3-[(3-hydroxy-7-methylnaphthalen-2-yl)methyl]-6-methylnaphthalen-2-ol;6-methylnaphthalen-2-ol is sourced from PubChem (CID 91113167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).