methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate

C21H30O3 — CID 11823711

IUPACmethyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
SMILESC=C[C@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@](C)(C(=O)OC)CCC[C@]21C
InChIInChI=1S/C21H30O3/c1-6-19(2)11-8-15-14(13-19)16(22)12-17-20(15,3)9-7-10-21(17,4)18(23)24-5/h6,17H,1,7-13H2,2-5H3/t17-,19-,20-,21-/m1/s1
InChIKeyXFBAWFCNSXQJPU-CWJKEVGVSA-N
MW330.47 g/mol
LogP4.62
Rot. Bonds2

About methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate

methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 11823711) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
PubChem CID11823711
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate
SMILESC=C[C@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@](C)(C(=O)OC)CCC[C@]21C
InChIInChI=1S/C21H30O3/c1-6-19(2)11-8-15-14(13-19)16(22)12-17-20(15,3)9-7-10-21(17,4)18(23)24-5/h6,17H,1,7-13H2,2-5H3/t17-,19-,20-,21-/m1/s1
InChIKeyXFBAWFCNSXQJPU-CWJKEVGVSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
CID 72806393
methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 12699393
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
(2R,3S,4S,5R,6S)-2-[[(1S,2S,4aS,7S,10aS)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)-N-methyloxane-3-carboxamide
CID 163158111
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 44726313
6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163121544
methyl (1R,4aS,10aR)-8-(3,3-diphenylprop-2-enyl)-1,4a-dimethyl-7-oxo-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10885347
methyl (1R,4aS,10aR)-6-bromo-1,4a-dimethyl-7-nitro-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 24866930
methyl (1S,4aS,10aR)-5-hydroxy-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 10904845
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 618154
methyl (1R,4aS,10aR)-5,6-dimethoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 11731845

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate (CID 11823711) is methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate is C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@](C)(C(=O)OC)CCC[C@]21C.
What is the InChIKey of methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate?
The InChIKey is XFBAWFCNSXQJPU-CWJKEVGVSA-N. The full InChI is InChI=1S/C21H30O3/c1-6-19(2)11-8-15-14(13-19)16(22)12-17-20(15,3)9-7-10-21(17,4)18(23)24-5/h6,17H,1,7-13H2,2-5H3/t17-,19-,20-,21-/m1/s1.
What are the key properties of methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,5,6,8,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 11823711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).