methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate

C20H25NO4 — CID 59214803

IUPACmethyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
SMILES[C-]#[N+]C1C[C@]2(C)C3=CC(=O)CC[C@]3(C(=O)OC)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C20H25NO4/c1-18(2)14-7-9-20(17(24)25-5)8-6-12(22)10-15(20)19(14,3)11-13(21-4)16(18)23/h10,13-14H,6-9,11H2,1-3,5H3/t13?,14-,19-,20-/m0/s1
InChIKeyWMUMGGTZEZEAFF-HQUBYHCZSA-N
MW343.42 g/mol
LogP3.14
Rot. Bonds1

About methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate

methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate (PubChem CID 59214803) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
PubChem CID59214803
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
SMILES[C-]#[N+]C1C[C@]2(C)C3=CC(=O)CC[C@]3(C(=O)OC)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C20H25NO4/c1-18(2)14-7-9-20(17(24)25-5)8-6-12(22)10-15(20)19(14,3)11-13(21-4)16(18)23/h10,13-14H,6-9,11H2,1-3,5H3/t13?,14-,19-,20-/m0/s1
InChIKeyWMUMGGTZEZEAFF-HQUBYHCZSA-N
XLogP3.14
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
The IUPAC name of methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate (CID 59214803) is methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate.
What is the SMILES notation for methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
The canonical SMILES for methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate is [C-]#[N+]C1C[C@]2(C)C3=CC(=O)CC[C@]3(C(=O)OC)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
The InChIKey is WMUMGGTZEZEAFF-HQUBYHCZSA-N. The full InChI is InChI=1S/C20H25NO4/c1-18(2)14-7-9-20(17(24)25-5)8-6-12(22)10-15(20)19(14,3)11-13(21-4)16(18)23/h10,13-14H,6-9,11H2,1-3,5H3/t13?,14-,19-,20-/m0/s1.
What are the key properties of methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate is sourced from PubChem (CID 59214803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).