methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate

C19H26O3 — CID 14442756

IUPACmethyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
SMILESCOC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC32C)C1C
InChIInChI=1S/C19H26O3/c1-12-15-6-5-13-11-14(20)7-9-19(13,3)16(15)8-10-18(12,2)17(21)22-4/h7,9,11-12,15-16H,5-6,8,10H2,1-4H3
InChIKeyBOQHVHAJWGPUDE-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.69
Rot. Bonds1

About methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate

methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate (PubChem CID 14442756) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
PubChem CID14442756
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namemethyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
SMILESCOC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC32C)C1C
InChIInChI=1S/C19H26O3/c1-12-15-6-5-13-11-14(20)7-9-19(13,3)16(15)8-10-18(12,2)17(21)22-4/h7,9,11-12,15-16H,5-6,8,10H2,1-4H3
InChIKeyBOQHVHAJWGPUDE-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
The IUPAC name of methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate (CID 14442756) is methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
The canonical SMILES for methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate is COC(=O)C1(C)CCC2C(CCC3=CC(=O)C=CC32C)C1C.
What is the InChIKey of methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
The InChIKey is BOQHVHAJWGPUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-12-15-6-5-13-11-14(20)7-9-19(13,3)16(15)8-10-18(12,2)17(21)22-4/h7,9,11-12,15-16H,5-6,8,10H2,1-4H3.
What are the key properties of methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate is sourced from PubChem (CID 14442756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).