methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate

C20H20O6 — CID 58862596

IUPACmethyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate
SMILESCOC(=O)C1=C[C@]2(C)C(=C(O)C(=O)c3ccc(OC)cc32)C(C)(C)C1=O
InChIInChI=1S/C20H20O6/c1-19(2)16-15(22)14(21)11-7-6-10(25-4)8-13(11)20(16,3)9-12(17(19)23)18(24)26-5/h6-9,22H,1-5H3/t20-/m0/s1
InChIKeyBIIWDFFHNLYAQB-FQEVSTJZSA-N
MW356.37 g/mol
LogP2.67
Rot. Bonds2

About methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate

methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate (PubChem CID 58862596) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate
PubChem CID58862596
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namemethyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate
SMILESCOC(=O)C1=C[C@]2(C)C(=C(O)C(=O)c3ccc(OC)cc32)C(C)(C)C1=O
InChIInChI=1S/C20H20O6/c1-19(2)16-15(22)14(21)11-7-6-10(25-4)8-13(11)20(16,3)9-12(17(19)23)18(24)26-5/h6-9,22H,1-5H3/t20-/m0/s1
InChIKeyBIIWDFFHNLYAQB-FQEVSTJZSA-N
XLogP2.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate?
The IUPAC name of methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate (CID 58862596) is methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate.
What is the SMILES notation for methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate?
The canonical SMILES for methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate is COC(=O)C1=C[C@]2(C)C(=C(O)C(=O)c3ccc(OC)cc32)C(C)(C)C1=O.
What is the InChIKey of methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate?
The InChIKey is BIIWDFFHNLYAQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20O6/c1-19(2)16-15(22)14(21)11-7-6-10(25-4)8-13(11)20(16,3)9-12(17(19)23)18(24)26-5/h6-9,22H,1-5H3/t20-/m0/s1.
What are the key properties of methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate?
methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate is sourced from PubChem (CID 58862596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).