7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione

C19H20O5 — CID 91009858

IUPAC7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione
SMILESCOc1cc2c(cc1CO)C(=O)C(=O)C1C(C)(C)C(=O)C=CC21C
InChIInChI=1S/C19H20O5/c1-18(2)14(21)5-6-19(3)12-8-13(24-4)10(9-20)7-11(12)15(22)16(23)17(18)19/h5-8,17,20H,9H2,1-4H3
InChIKeyUIJJFWWNNYEAPB-UHFFFAOYSA-N
MW328.36 g/mol
LogP1.99
Rot. Bonds2

About 7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione

7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione (PubChem CID 91009858) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione.

Molecular Properties

Compound Name7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione
PubChem CID91009858
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione
SMILESCOc1cc2c(cc1CO)C(=O)C(=O)C1C(C)(C)C(=O)C=CC21C
InChIInChI=1S/C19H20O5/c1-18(2)14(21)5-6-19(3)12-8-13(24-4)10(9-20)7-11(12)15(22)16(23)17(18)19/h5-8,17,20H,9H2,1-4H3
InChIKeyUIJJFWWNNYEAPB-UHFFFAOYSA-N
XLogP1.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione?
The IUPAC name of 7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione (CID 91009858) is 7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione.
What is the SMILES notation for 7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione?
The canonical SMILES for 7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione is COc1cc2c(cc1CO)C(=O)C(=O)C1C(C)(C)C(=O)C=CC21C.
What is the InChIKey of 7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione?
The InChIKey is UIJJFWWNNYEAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-18(2)14(21)5-6-19(3)12-8-13(24-4)10(9-20)7-11(12)15(22)16(23)17(18)19/h5-8,17,20H,9H2,1-4H3.
What are the key properties of 7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione?
7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione has a molecular weight of 328.36 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione is sourced from PubChem (CID 91009858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).