5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione

C44H26O12 — CID 157288178

IUPAC5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione
SMILESCc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)C=CC3=O)C(=O)C=C(C1=CC(=O)c3c(cc(C)c(-c4c(C)cc(O)c5c4C(=O)C=CC5=O)c3O)C1=O)C2=O
InChIInChI=1S/C44H26O12/c1-15-9-21-35(43(55)33(15)31-17(3)11-27(49)37-23(45)5-7-25(47)39(31)37)29(51)13-19(41(21)53)20-14-30(52)36-22(42(20)54)10-16(2)34(44(36)56)32-18(4)12-28(50)38-24(46)6-8-26(48)40(32)38/h5-14,49-50,55-56H,1-4H3
InChIKeyBAMHQETWRACUHR-UHFFFAOYSA-N
MW746.68 g/mol
LogP6.26
Rot. Bonds3

About 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione

5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione (PubChem CID 157288178) has the molecular formula C44H26O12 and a molecular weight of 746.68 g/mol. Its IUPAC name is 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione
PubChem CID157288178
Molecular FormulaC44H26O12
Molecular Weight746.68 g/mol
Exact Mass746.14
IUPAC Name5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione
SMILESCc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)C=CC3=O)C(=O)C=C(C1=CC(=O)c3c(cc(C)c(-c4c(C)cc(O)c5c4C(=O)C=CC5=O)c3O)C1=O)C2=O
InChIInChI=1S/C44H26O12/c1-15-9-21-35(43(55)33(15)31-17(3)11-27(49)37-23(45)5-7-25(47)39(31)37)29(51)13-19(41(21)53)20-14-30(52)36-22(42(20)54)10-16(2)34(44(36)56)32-18(4)12-28(50)38-24(46)6-8-26(48)40(32)38/h5-14,49-50,55-56H,1-4H3
InChIKeyBAMHQETWRACUHR-UHFFFAOYSA-N
XLogP6.26
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.68
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}

Analyze 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione with MolForge

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Related Compounds

8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione
CID 14237026
(1aS,7aS)-6-[6-[(1aS,7aS)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
CID 162965269
(1aS,7aR)-6-[6-[(1aS,7aR)-3-hydroxy-5-methyl-2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl]-1-hydroxy-3-methyl-5,8-dioxonaphthalen-2-yl]-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
CID 162965270
2,6-dibromo-5-hydroxy-7-methylnaphthalene-1,4-dione
CID 631443
2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
CID 90871622
2,3,5,8-tetrahydroxy-6-methylnaphthalene-1,4-dione
CID 135483447
6-acetyl-5,8-dihydroxynaphthalene-1,4-dione
CID 135475554
2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione
CID 44575201
3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione
CID 138399541
5,7-dihydroxynaphthalene-1,4-dione
CID 605368
6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
CID 146684220
1,4-dihydroxy-2,7-dimethylanthracene-9,10-dione
CID 102313508

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione?
The IUPAC name of 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione (CID 157288178) is 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione.
What is the SMILES notation for 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione?
The canonical SMILES for 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione is Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)C=CC3=O)C(=O)C=C(C1=CC(=O)c3c(cc(C)c(-c4c(C)cc(O)c5c4C(=O)C=CC5=O)c3O)C1=O)C2=O.
What is the InChIKey of 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione?
The InChIKey is BAMHQETWRACUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O12/c1-15-9-21-35(43(55)33(15)31-17(3)11-27(49)37-23(45)5-7-25(47)39(31)37)29(51)13-19(41(21)53)20-14-30(52)36-22(42(20)54)10-16(2)34(44(36)56)32-18(4)12-28(50)38-24(46)6-8-26(48)40(32)38/h5-14,49-50,55-56H,1-4H3.
What are the key properties of 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione?
5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione has a molecular weight of 746.68 g/mol, XLogP of 6.26, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione is sourced from PubChem (CID 157288178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).