9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione

C16H18O3 — CID 71069213

IUPAC9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione
SMILESCc1ccc2c(c1)C(=O)C1CCC(C)CC1(O)C2=O
InChIInChI=1S/C16H18O3/c1-9-3-5-11-12(7-9)14(17)13-6-4-10(2)8-16(13,19)15(11)18/h3,5,7,10,13,19H,4,6,8H2,1-2H3
InChIKeyALNLASJNZBWLIX-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.54
Rot. Bonds

About 9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione

9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione (PubChem CID 71069213) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione.

Molecular Properties

Compound Name9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione
PubChem CID71069213
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione
SMILESCc1ccc2c(c1)C(=O)C1CCC(C)CC1(O)C2=O
InChIInChI=1S/C16H18O3/c1-9-3-5-11-12(7-9)14(17)13-6-4-10(2)8-16(13,19)15(11)18/h3,5,7,10,13,19H,4,6,8H2,1-2H3
InChIKeyALNLASJNZBWLIX-UHFFFAOYSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione?
The IUPAC name of 9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione (CID 71069213) is 9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione.
What is the SMILES notation for 9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione?
The canonical SMILES for 9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione is Cc1ccc2c(c1)C(=O)C1CCC(C)CC1(O)C2=O.
What is the InChIKey of 9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione?
The InChIKey is ALNLASJNZBWLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-9-3-5-11-12(7-9)14(17)13-6-4-10(2)8-16(13,19)15(11)18/h3,5,7,10,13,19H,4,6,8H2,1-2H3.
What are the key properties of 9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione?
9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione has a molecular weight of 258.32 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-hydroxy-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-anthracene-9,10-dione is sourced from PubChem (CID 71069213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).