methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C21H32O2 — CID 19505

IUPACmethyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=CC1(C)C=C2CCC3[C@](C)(CCC[C@@]3(C)C(=O)OC)C2CC1
InChIInChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3/t16?,17?,19?,20-,21-/m1/s1
InChIKeyBGCXKCIPDDNDEV-ZVMPEUKOSA-N
MW316.49 g/mol
LogP5.29
Rot. Bonds2

About methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 19505) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID19505
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namemethyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=CC1(C)C=C2CCC3[C@](C)(CCC[C@@]3(C)C(=O)OC)C2CC1
InChIInChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3/t16?,17?,19?,20-,21-/m1/s1
InChIKeyBGCXKCIPDDNDEV-ZVMPEUKOSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

Abietic Acid
CID 10569
Methyl Abietate
CID 173058
Isopimaric Acid
CID 442048
Tall-oil rosin
CID 90895
Pimaric Acid
CID 220338
Neoabietic acid
CID 221118
Ethyl abietate
CID 61182
Sodium abietate
CID 23678979
Acanthoic Acid
CID 9817887
(+)-Isocupressic acid
CID 6438138
Levopimaric acid
CID 221062
3 Beta-O-Acetyloleanolic Acid
CID 44583799

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 19505) is methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is C=CC1(C)C=C2CCC3[C@](C)(CCC[C@@]3(C)C(=O)OC)C2CC1.
What is the InChIKey of methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is BGCXKCIPDDNDEV-ZVMPEUKOSA-N. The full InChI is InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3/t16?,17?,19?,20-,21-/m1/s1.
What are the key properties of methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 19505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).