1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione

C18H12O5 — CID 155525964

IUPAC1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione
SMILESC#CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C18H12O5/c1-3-4-23-10-7-12-16(14(20)8-10)18(22)15-11(17(12)21)5-9(2)6-13(15)19/h1,5-8,19-20H,4H2,2H3
InChIKeyGYRIEEXNKNFPSI-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.19
Rot. Bonds2

About 1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione

1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione (PubChem CID 155525964) has the molecular formula C18H12O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione
PubChem CID155525964
Molecular FormulaC18H12O5
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Name1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione
SMILESC#CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C18H12O5/c1-3-4-23-10-7-12-16(14(20)8-10)18(22)15-11(17(12)21)5-9(2)6-13(15)19/h1,5-8,19-20H,4H2,2H3
InChIKeyGYRIEEXNKNFPSI-UHFFFAOYSA-N
XLogP2.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione (CID 155525964) is 1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione is C#CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O.
What is the InChIKey of 1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione?
The InChIKey is GYRIEEXNKNFPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O5/c1-3-4-23-10-7-12-16(14(20)8-10)18(22)15-11(17(12)21)5-9(2)6-13(15)19/h1,5-8,19-20H,4H2,2H3.
What are the key properties of 1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione?
1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione has a molecular weight of 308.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione is sourced from PubChem (CID 155525964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).