(4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione

C19H16O3 — CID 101260667

IUPAC(4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione
SMILESCC1=C2C=C3C(=O)c4ccccc4C(=O)[C@]3(O)C(C)=C2CC1
InChIInChI=1S/C19H16O3/c1-10-7-8-12-11(2)19(22)16(9-15(10)12)17(20)13-5-3-4-6-14(13)18(19)21/h3-6,9,22H,7-8H2,1-2H3/t19-/m0/s1
InChIKeyCPNACVBJSMUJDD-IBGZPJMESA-N
MW292.33 g/mol
LogP3.16
Rot. Bonds

About (4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione

(4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione (PubChem CID 101260667) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is (4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione.

Molecular Properties

Compound Name(4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione
PubChem CID101260667
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name(4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione
SMILESCC1=C2C=C3C(=O)c4ccccc4C(=O)[C@]3(O)C(C)=C2CC1
InChIInChI=1S/C19H16O3/c1-10-7-8-12-11(2)19(22)16(9-15(10)12)17(20)13-5-3-4-6-14(13)18(19)21/h3-6,9,22H,7-8H2,1-2H3/t19-/m0/s1
InChIKeyCPNACVBJSMUJDD-IBGZPJMESA-N
XLogP3.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.16
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 (4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione?
The IUPAC name of (4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione (CID 101260667) is (4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione.
What is the SMILES notation for (4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione?
The canonical SMILES for (4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione is CC1=C2C=C3C(=O)c4ccccc4C(=O)[C@]3(O)C(C)=C2CC1.
What is the InChIKey of (4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione?
The InChIKey is CPNACVBJSMUJDD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16O3/c1-10-7-8-12-11(2)19(22)16(9-15(10)12)17(20)13-5-3-4-6-14(13)18(19)21/h3-6,9,22H,7-8H2,1-2H3/t19-/m0/s1.
What are the key properties of (4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione?
(4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione has a molecular weight of 292.33 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-hydroxy-1,4-dimethyl-2,3-dihydrocyclopenta[b]anthracene-5,10-dione is sourced from PubChem (CID 101260667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).