(4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione

C16H16O3 — CID 11456644

IUPAC(4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione
SMILESCC1=CC[C@@H]2C(=O)c3c(O)cccc3C(=O)[C@]2(C)C1
InChIInChI=1S/C16H16O3/c1-9-6-7-11-14(18)13-10(4-3-5-12(13)17)15(19)16(11,2)8-9/h3-6,11,17H,7-8H2,1-2H3/t11-,16-/m1/s1
InChIKeyYWBIICCWFQLOJH-BDJLRTHQSA-N
MW256.30 g/mol
LogP3.13
Rot. Bonds

About (4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione

(4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione (PubChem CID 11456644) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione.

Molecular Properties

Compound Name(4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione
PubChem CID11456644
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione
SMILESCC1=CC[C@@H]2C(=O)c3c(O)cccc3C(=O)[C@]2(C)C1
InChIInChI=1S/C16H16O3/c1-9-6-7-11-14(18)13-10(4-3-5-12(13)17)15(19)16(11,2)8-9/h3-6,11,17H,7-8H2,1-2H3/t11-,16-/m1/s1
InChIKeyYWBIICCWFQLOJH-BDJLRTHQSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione?
The IUPAC name of (4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione (CID 11456644) is (4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione.
What is the SMILES notation for (4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione?
The canonical SMILES for (4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione is CC1=CC[C@@H]2C(=O)c3c(O)cccc3C(=O)[C@]2(C)C1.
What is the InChIKey of (4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione?
The InChIKey is YWBIICCWFQLOJH-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H16O3/c1-9-6-7-11-14(18)13-10(4-3-5-12(13)17)15(19)16(11,2)8-9/h3-6,11,17H,7-8H2,1-2H3/t11-,16-/m1/s1.
What are the key properties of (4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione?
(4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione has a molecular weight of 256.30 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione is sourced from PubChem (CID 11456644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).