(4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione

C14H14O3 — CID 134876374

IUPAC(4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione
SMILESO=C1CCC[C@H]2Cc3ccccc3C(=O)[C@@]12O
InChIInChI=1S/C14H14O3/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)13(16)14(10,12)17/h1-2,4,6,10,17H,3,5,7-8H2/t10-,14-/m0/s1
InChIKeyTWLKZXODZXSHJN-HZMBPMFUSA-N
MW230.26 g/mol
LogP1.53
Rot. Bonds

About (4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione

(4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione (PubChem CID 134876374) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione.

Molecular Properties

Compound Name(4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione
PubChem CID134876374
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione
SMILESO=C1CCC[C@H]2Cc3ccccc3C(=O)[C@@]12O
InChIInChI=1S/C14H14O3/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)13(16)14(10,12)17/h1-2,4,6,10,17H,3,5,7-8H2/t10-,14-/m0/s1
InChIKeyTWLKZXODZXSHJN-HZMBPMFUSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione?
The IUPAC name of (4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione (CID 134876374) is (4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione.
What is the SMILES notation for (4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione?
The canonical SMILES for (4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione is O=C1CCC[C@H]2Cc3ccccc3C(=O)[C@@]12O.
What is the InChIKey of (4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione?
The InChIKey is TWLKZXODZXSHJN-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H14O3/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)13(16)14(10,12)17/h1-2,4,6,10,17H,3,5,7-8H2/t10-,14-/m0/s1.
What are the key properties of (4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione?
(4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione has a molecular weight of 230.26 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-9a-hydroxy-3,4,4a,10-tetrahydro-2H-anthracene-1,9-dione is sourced from PubChem (CID 134876374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).