(3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one

C14H12O4 — CID 162865616

IUPAC(3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one
SMILESO=C1C[C@@H](O)Cc2cc3cc(O)ccc3c(O)c21
InChIInChI=1S/C14H12O4/c15-9-1-2-11-7(4-9)3-8-5-10(16)6-12(17)13(8)14(11)18/h1-4,10,15-16,18H,5-6H2/t10-/m0/s1
InChIKeyAZDLRDQNYAOEMX-JTQLQIEISA-N
MW244.25 g/mol
LogP1.74
Rot. Bonds

About (3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one

(3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one (PubChem CID 162865616) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one.

Molecular Properties

Compound Name(3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one
PubChem CID162865616
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one
SMILESO=C1C[C@@H](O)Cc2cc3cc(O)ccc3c(O)c21
InChIInChI=1S/C14H12O4/c15-9-1-2-11-7(4-9)3-8-5-10(16)6-12(17)13(8)14(11)18/h1-4,10,15-16,18H,5-6H2/t10-/m0/s1
InChIKeyAZDLRDQNYAOEMX-JTQLQIEISA-N
XLogP1.74
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one?
The IUPAC name of (3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one (CID 162865616) is (3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one.
What is the SMILES notation for (3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one?
The canonical SMILES for (3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one is O=C1C[C@@H](O)Cc2cc3cc(O)ccc3c(O)c21.
What is the InChIKey of (3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one?
The InChIKey is AZDLRDQNYAOEMX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12O4/c15-9-1-2-11-7(4-9)3-8-5-10(16)6-12(17)13(8)14(11)18/h1-4,10,15-16,18H,5-6H2/t10-/m0/s1.
What are the key properties of (3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one?
(3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one has a molecular weight of 244.25 g/mol, XLogP of 1.74, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one is sourced from PubChem (CID 162865616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).