4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione

C17H20O5 — CID 85127063

IUPAC4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione
SMILESCC1(C)CC(=O)C(O)C2(C)c3ccc(O)c(O)c3C(=O)CC12
InChIInChI=1S/C17H20O5/c1-16(2)7-11(20)15(22)17(3)8-4-5-9(18)14(21)13(8)10(19)6-12(16)17/h4-5,12,15,18,21-22H,6-7H2,1-3H3
InChIKeyLAMDFUJULSOZET-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.92
Rot. Bonds

About 4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione

4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione (PubChem CID 85127063) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione.

Molecular Properties

Compound Name4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione
PubChem CID85127063
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione
SMILESCC1(C)CC(=O)C(O)C2(C)c3ccc(O)c(O)c3C(=O)CC12
InChIInChI=1S/C17H20O5/c1-16(2)7-11(20)15(22)17(3)8-4-5-9(18)14(21)13(8)10(19)6-12(16)17/h4-5,12,15,18,21-22H,6-7H2,1-3H3
InChIKeyLAMDFUJULSOZET-UHFFFAOYSA-N
XLogP1.92
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione?
The IUPAC name of 4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione (CID 85127063) is 4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione.
What is the SMILES notation for 4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione?
The canonical SMILES for 4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione is CC1(C)CC(=O)C(O)C2(C)c3ccc(O)c(O)c3C(=O)CC12.
What is the InChIKey of 4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione?
The InChIKey is LAMDFUJULSOZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-16(2)7-11(20)15(22)17(3)8-4-5-9(18)14(21)13(8)10(19)6-12(16)17/h4-5,12,15,18,21-22H,6-7H2,1-3H3.
What are the key properties of 4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione?
4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione has a molecular weight of 304.34 g/mol, XLogP of 1.92, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trihydroxy-1,1,4a-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione is sourced from PubChem (CID 85127063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).