[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate

C21H18O5 — CID 11089416

IUPAC[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)Cc2ccc3c(c21)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C21H18O5/c1-10-8-12-6-7-14-19(17(12)16(9-10)26-11(2)22)21(25)13-4-3-5-15(23)18(13)20(14)24/h3-7,10,16,23H,8-9H2,1-2H3/t10-,16+/m0/s1
InChIKeyKSKJTAHVEDSQIT-MGPLVRAMSA-N
MW350.37 g/mol
LogP3.35
Rot. Bonds1

About [(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate

[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate (PubChem CID 11089416) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate
PubChem CID11089416
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)Cc2ccc3c(c21)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C21H18O5/c1-10-8-12-6-7-14-19(17(12)16(9-10)26-11(2)22)21(25)13-4-3-5-15(23)18(13)20(14)24/h3-7,10,16,23H,8-9H2,1-2H3/t10-,16+/m0/s1
InChIKeyKSKJTAHVEDSQIT-MGPLVRAMSA-N
XLogP3.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate?
The IUPAC name of [(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate (CID 11089416) is [(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate.
What is the SMILES notation for [(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate?
The canonical SMILES for [(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C)Cc2ccc3c(c21)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of [(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate?
The InChIKey is KSKJTAHVEDSQIT-MGPLVRAMSA-N. The full InChI is InChI=1S/C21H18O5/c1-10-8-12-6-7-14-19(17(12)16(9-10)26-11(2)22)21(25)13-4-3-5-15(23)18(13)20(14)24/h3-7,10,16,23H,8-9H2,1-2H3/t10-,16+/m0/s1.
What are the key properties of [(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate?
[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate has a molecular weight of 350.37 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate is sourced from PubChem (CID 11089416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).