(4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione

C20H20O4 — CID 2751747

IUPAC(4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione
SMILESC=CCC1=C(O)C2=CC=C3C(C)=C(C)C(=O)C[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C20H20O4/c1-5-6-13-17(22)12-7-8-14-10(2)11(3)15(21)9-20(14,4)16(12)19(24)18(13)23/h5,7-8,22,24H,1,6,9H2,2-4H3/t20-/m0/s1
InChIKeyFNEVHOUTQVOENX-FQEVSTJZSA-N
MW324.38 g/mol
LogP3.95
Rot. Bonds2

About (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione

(4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione (PubChem CID 2751747) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione.

Molecular Properties

Compound Name(4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione
PubChem CID2751747
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione
SMILESC=CCC1=C(O)C2=CC=C3C(C)=C(C)C(=O)C[C@]3(C)C2=C(O)C1=O
InChIInChI=1S/C20H20O4/c1-5-6-13-17(22)12-7-8-14-10(2)11(3)15(21)9-20(14,4)16(12)19(24)18(13)23/h5,7-8,22,24H,1,6,9H2,2-4H3/t20-/m0/s1
InChIKeyFNEVHOUTQVOENX-FQEVSTJZSA-N
XLogP3.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione?
The IUPAC name of (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione (CID 2751747) is (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione.
What is the SMILES notation for (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione?
The canonical SMILES for (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione is C=CCC1=C(O)C2=CC=C3C(C)=C(C)C(=O)C[C@]3(C)C2=C(O)C1=O.
What is the InChIKey of (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione?
The InChIKey is FNEVHOUTQVOENX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20O4/c1-5-6-13-17(22)12-7-8-14-10(2)11(3)15(21)9-20(14,4)16(12)19(24)18(13)23/h5,7-8,22,24H,1,6,9H2,2-4H3/t20-/m0/s1.
What are the key properties of (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione?
(4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione has a molecular weight of 324.38 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione is sourced from PubChem (CID 2751747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).