methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate

C21H32O4 — CID 58231610

IUPACmethyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate
SMILESC=CC1C(C(=O)OC)CCC2C1CCC1C(C)(C)C(O)C(=O)CC21C
InChIInChI=1S/C21H32O4/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/h6,12-15,17-18,23H,1,7-11H2,2-5H3
InChIKeyOZCCIQWXTAYLLL-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.38
Rot. Bonds2

About methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate

methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate (PubChem CID 58231610) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate
PubChem CID58231610
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate
SMILESC=CC1C(C(=O)OC)CCC2C1CCC1C(C)(C)C(O)C(=O)CC21C
InChIInChI=1S/C21H32O4/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/h6,12-15,17-18,23H,1,7-11H2,2-5H3
InChIKeyOZCCIQWXTAYLLL-UHFFFAOYSA-N
XLogP3.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate with MolForge

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Related Compounds

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
(2S,4aS,4bS,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-4,4b,5,8,8a,9,10,10a-octahydro-2H-phenanthren-3-one
CID 122202619
methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144
(4aS,4bS,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
CID 138113975
methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 90350198
methyl (1R)-2-ethenylcyclopropane-1-carboxylate
CID 175542907
(10-acetyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1,6-dioxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-4-yl) benzoate
CID 162876459
methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 167093040
methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 11424356
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399
methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 124915136
methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 2775644

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate?
The IUPAC name of methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate (CID 58231610) is methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate?
The canonical SMILES for methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-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-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate?
The InChIKey is OZCCIQWXTAYLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/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/h6,12-15,17-18,23H,1,7-11H2,2-5H3.
What are the key properties of methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate?
methyl 1-ethenyl-7-hydroxy-4b,8,8-trimethyl-6-oxo-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 3.38, 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-2,3,4,4a,5,7,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylate is sourced from PubChem (CID 58231610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).