5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one

C14H14O4 — CID 66524912

IUPAC5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one
SMILESO=C1CCCC2Cc3c(O)ccc(O)c3C(O)=C12
InChIInChI=1S/C14H14O4/c15-9-4-5-11(17)13-8(9)6-7-2-1-3-10(16)12(7)14(13)18/h4-5,7,15,17-18H,1-3,6H2
InChIKeyWOHPKEGFJYAAJT-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.29
Rot. Bonds

About 5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one

5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one (PubChem CID 66524912) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one.

Molecular Properties

Compound Name5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one
PubChem CID66524912
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one
SMILESO=C1CCCC2Cc3c(O)ccc(O)c3C(O)=C12
InChIInChI=1S/C14H14O4/c15-9-4-5-11(17)13-8(9)6-7-2-1-3-10(16)12(7)14(13)18/h4-5,7,15,17-18H,1-3,6H2
InChIKeyWOHPKEGFJYAAJT-UHFFFAOYSA-N
XLogP2.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxy-7-(9-hydroxy-1,3,4-trimethoxy-8-oxo-6,7,10,10a-tetrahydro-5H-anthracen-2-yl)-5,6,8-trimethoxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one
CID 102107759
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
1-[8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione
CID 118083422
7-cyclopropyl-4-(dimethylamino)-1,10,11,12-tetrahydroxy-3-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229466
3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one
CID 141374657
(4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 118018389
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
8-hydroxy-4,5-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 121000728
(4aS,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229203
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477

Frequently Asked Questions

What is the IUPAC name of 5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one?
The IUPAC name of 5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one (CID 66524912) is 5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one.
What is the SMILES notation for 5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one?
The canonical SMILES for 5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one is O=C1CCCC2Cc3c(O)ccc(O)c3C(O)=C12.
What is the InChIKey of 5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one?
The InChIKey is WOHPKEGFJYAAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c15-9-4-5-11(17)13-8(9)6-7-2-1-3-10(16)12(7)14(13)18/h4-5,7,15,17-18H,1-3,6H2.
What are the key properties of 5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one?
5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one has a molecular weight of 246.26 g/mol, XLogP of 2.29, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one is sourced from PubChem (CID 66524912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).