methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate

C20H28O4 — CID 72993886

IUPACmethyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
SMILESC=C1C(=O)C(O)=CC2C1(C)CCC1CC(C)(C(=O)OC)CCC12C
InChIInChI=1S/C20H28O4/c1-12-16(22)14(21)10-15-19(12,3)7-6-13-11-18(2,17(23)24-5)8-9-20(13,15)4/h10,13,15,21H,1,6-9,11H2,2-5H3
InChIKeyJLPXJRMPBYHMNC-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.97
Rot. Bonds1

About methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate

methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate (PubChem CID 72993886) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
PubChem CID72993886
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
SMILESC=C1C(=O)C(O)=CC2C1(C)CCC1CC(C)(C(=O)OC)CCC12C
InChIInChI=1S/C20H28O4/c1-12-16(22)14(21)10-15-19(12,3)7-6-13-11-18(2,17(23)24-5)8-9-20(13,15)4/h10,13,15,21H,1,6-9,11H2,2-5H3
InChIKeyJLPXJRMPBYHMNC-UHFFFAOYSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
The IUPAC name of methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate (CID 72993886) is methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
The canonical SMILES for methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate is C=C1C(=O)C(O)=CC2C1(C)CCC1CC(C)(C(=O)OC)CCC12C.
What is the InChIKey of methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
The InChIKey is JLPXJRMPBYHMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-12-16(22)14(21)10-15-19(12,3)7-6-13-11-18(2,17(23)24-5)8-9-20(13,15)4/h10,13,15,21H,1,6-9,11H2,2-5H3.
What are the key properties of methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate?
methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate is sourced from PubChem (CID 72993886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).