methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate

C19H26O3 — CID 10685783

IUPACmethyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H]3C(C)=CCC[C@@]3(C)[C@@H]1CC=C(C)C2=O
InChIInChI=1S/C19H26O3/c1-12-6-5-10-18(3)14(12)9-11-19(17(21)22-4)15(18)8-7-13(2)16(19)20/h6-7,14-15H,5,8-11H2,1-4H3/t14-,15+,18-,19-/m1/s1
InChIKeyYWANSVDWDBMDQU-WTLGNFPFSA-N
MW302.41 g/mol
LogP3.84
Rot. Bonds1

About methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate

methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate (PubChem CID 10685783) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
PubChem CID10685783
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namemethyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H]3C(C)=CCC[C@@]3(C)[C@@H]1CC=C(C)C2=O
InChIInChI=1S/C19H26O3/c1-12-6-5-10-18(3)14(12)9-11-19(17(21)22-4)15(18)8-7-13(2)16(19)20/h6-7,14-15H,5,8-11H2,1-4H3/t14-,15+,18-,19-/m1/s1
InChIKeyYWANSVDWDBMDQU-WTLGNFPFSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
The IUPAC name of methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate (CID 10685783) is methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate.
What is the SMILES notation for methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
The canonical SMILES for methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate is COC(=O)[C@]12CC[C@@H]3C(C)=CCC[C@@]3(C)[C@@H]1CC=C(C)C2=O.
What is the InChIKey of methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
The InChIKey is YWANSVDWDBMDQU-WTLGNFPFSA-N. The full InChI is InChI=1S/C19H26O3/c1-12-6-5-10-18(3)14(12)9-11-19(17(21)22-4)15(18)8-7-13(2)16(19)20/h6-7,14-15H,5,8-11H2,1-4H3/t14-,15+,18-,19-/m1/s1.
What are the key properties of methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate?
methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate is sourced from PubChem (CID 10685783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).