1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione

C20H18O6 — CID 85266731

IUPAC1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione
SMILESCC(=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O)CO
InChIInChI=1S/C20H18O6/c1-10(9-21)3-4-26-12-7-14-18(16(23)8-12)20(25)17-13(19(14)24)5-11(2)6-15(17)22/h3,5-8,21-23H,4,9H2,1-2H3
InChIKeyODMZVWPIDGYXBZ-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.50
Rot. Bonds4

About 1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione

1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione (PubChem CID 85266731) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione
PubChem CID85266731
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione
SMILESCC(=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O)CO
InChIInChI=1S/C20H18O6/c1-10(9-21)3-4-26-12-7-14-18(16(23)8-12)20(25)17-13(19(14)24)5-11(2)6-15(17)22/h3,5-8,21-23H,4,9H2,1-2H3
InChIKeyODMZVWPIDGYXBZ-UHFFFAOYSA-N
XLogP2.50
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione (CID 85266731) is 1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione is CC(=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O)CO.
What is the InChIKey of 1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione?
The InChIKey is ODMZVWPIDGYXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-10(9-21)3-4-26-12-7-14-18(16(23)8-12)20(25)17-13(19(14)24)5-11(2)6-15(17)22/h3,5-8,21-23H,4,9H2,1-2H3.
What are the key properties of 1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione?
1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione has a molecular weight of 354.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione is sourced from PubChem (CID 85266731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).