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

C20H26O4 — CID 579871

IUPACmethyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
SMILESC=CC1(C)CCC2C(=CCC3C(C(=O)OC)C(=O)C(O)=CC23C)C1
InChIInChI=1S/C20H26O4/c1-5-19(2)9-8-13-12(10-19)6-7-14-16(18(23)24-4)17(22)15(21)11-20(13,14)3/h5-6,11,13-14,16,21H,1,7-10H2,2-4H3
InChIKeyARWWFIBDNBUWPD-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.75
Rot. Bonds2

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

methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate (PubChem CID 579871) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
PubChem CID579871
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namemethyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
SMILESC=CC1(C)CCC2C(=CCC3C(C(=O)OC)C(=O)C(O)=CC23C)C1
InChIInChI=1S/C20H26O4/c1-5-19(2)9-8-13-12(10-19)6-7-14-16(18(23)24-4)17(22)15(21)11-20(13,14)3/h5-6,11,13-14,16,21H,1,7-10H2,2-4H3
InChIKeyARWWFIBDNBUWPD-UHFFFAOYSA-N
XLogP3.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (4aR,10aS)-5-hydroxy-1,1-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 15602227
methyl (2S,4aS,4bR,8aS,10aS)-6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 11522808
Andrastin D
CID 10477690
Methyl 17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylate
CID 85153923
Methyl 8-hydroxy-2-(4-methylpent-3-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945143
methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate
CID 118731944
methyl 6-hydroxy-2,4a,8a-trimethyl-8-methylidene-7-oxo-3,4,4b,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 72993886
ethyl (1S,2S)-2-cyclohexyl-1-ethyl-4-hydroxy-3-methyl-5-oxocyclopent-3-ene-1-carboxylate
CID 134952756
methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
CID 163037664
methyl (4aR,4bS,8aR,10aR)-1,4a,7-trimethyl-8-oxo-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene-8a-carboxylate
CID 10685783
methyl (2S)-2-[(2R,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate
CID 21627296
4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 15069879

Frequently Asked Questions

What is the IUPAC name of methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
The IUPAC name of methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate (CID 579871) is methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate is C=CC1(C)CCC2C(=CCC3C(C(=O)OC)C(=O)C(O)=CC23C)C1.
What is the InChIKey of methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
The InChIKey is ARWWFIBDNBUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-5-19(2)9-8-13-12(10-19)6-7-14-16(18(23)24-4)17(22)15(21)11-20(13,14)3/h5-6,11,13-14,16,21H,1,7-10H2,2-4H3.
What are the key properties of methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate?
methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethenyl-3-hydroxy-4a,7-dimethyl-2-oxo-4b,5,6,8,10,10a-hexahydro-1H-phenanthrene-1-carboxylate is sourced from PubChem (CID 579871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).