methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate

C21H30O4 — CID 44553688

IUPACmethyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate
SMILESC=CC1C(C(=O)OC)=CCC2C1CCC1C(C)(C)C(O)C(=O)CC21C
InChIInChI=1S/C21H30O4/c1-6-12-13-8-10-17-20(2,3)18(23)16(22)11-21(17,4)15(13)9-7-14(12)19(24)25-5/h6-7,12-13,15,17-18,23H,1,8-11H2,2-5H3
InChIKeyIVVPCZPALFLHHN-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.30
Rot. Bonds2

About methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate

methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate (PubChem CID 44553688) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate
PubChem CID44553688
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate
SMILESC=CC1C(C(=O)OC)=CCC2C1CCC1C(C)(C)C(O)C(=O)CC21C
InChIInChI=1S/C21H30O4/c1-6-12-13-8-10-17-20(2,3)18(23)16(22)11-21(17,4)15(13)9-7-14(12)19(24)25-5/h6-7,12-13,15,17-18,23H,1,8-11H2,2-5H3
InChIKeyIVVPCZPALFLHHN-UHFFFAOYSA-N
XLogP3.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate?
The IUPAC name of methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate (CID 44553688) is methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate?
The canonical SMILES for methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate is C=CC1C(C(=O)OC)=CCC2C1CCC1C(C)(C)C(O)C(=O)CC21C.
What is the InChIKey of methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate?
The InChIKey is IVVPCZPALFLHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-6-12-13-8-10-17-20(2,3)18(23)16(22)11-21(17,4)15(13)9-7-14(12)19(24)25-5/h6-7,12-13,15,17-18,23H,1,8-11H2,2-5H3.
What are the key properties of methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate?
methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-4,4a,5,7,8a,9,10,10a-octahydro-1H-phenanthrene-2-carboxylate is sourced from PubChem (CID 44553688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).