methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate

C21H26O5 — CID 155532075

IUPACmethyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)C1=C2C(=O)C(=O)C(C(C)C)=C1
InChIInChI=1S/C21H26O5/c1-11(2)12-9-13-14(22)10-15-20(3,4)7-6-8-21(15,19(25)26-5)16(13)18(24)17(12)23/h9,11,15H,6-8,10H2,1-5H3/t15-,21+/m0/s1
InChIKeyYGRYDOLATFIREM-YCRPNKLZSA-N
MW358.43 g/mol
LogP2.98
Rot. Bonds2

About methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate

methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate (PubChem CID 155532075) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
PubChem CID155532075
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Namemethyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)C1=C2C(=O)C(=O)C(C(C)C)=C1
InChIInChI=1S/C21H26O5/c1-11(2)12-9-13-14(22)10-15-20(3,4)7-6-8-21(15,19(25)26-5)16(13)18(24)17(12)23/h9,11,15H,6-8,10H2,1-5H3/t15-,21+/m0/s1
InChIKeyYGRYDOLATFIREM-YCRPNKLZSA-N
XLogP2.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
The IUPAC name of methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate (CID 155532075) is methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
The canonical SMILES for methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate is COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)C1=C2C(=O)C(=O)C(C(C)C)=C1.
What is the InChIKey of methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
The InChIKey is YGRYDOLATFIREM-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H26O5/c1-11(2)12-9-13-14(22)10-15-20(3,4)7-6-8-21(15,19(25)26-5)16(13)18(24)17(12)23/h9,11,15H,6-8,10H2,1-5H3/t15-,21+/m0/s1.
What are the key properties of methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate is sourced from PubChem (CID 155532075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).