(2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene

C22H34O — CID 162625213

IUPAC(2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
SMILESC=C[C@@]1(C)CCC2C(=CC[C@H]3[C@](C)(/C=C/OC)CCC[C@]23C)C1
InChIInChI=1S/C22H34O/c1-6-20(2)13-10-18-17(16-20)8-9-19-21(3,14-15-23-5)11-7-12-22(18,19)4/h6,8,14-15,18-19H,1,7,9-13,16H2,2-5H3/b15-14+/t18?,19-,20-,21-,22+/m0/s1
InChIKeyVWLRFPMEVSOJRV-GWIJKBQBSA-N
MW314.51 g/mol
LogP6.28
Rot. Bonds3

About (2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene

(2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene (PubChem CID 162625213) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene.

Molecular Properties

Compound Name(2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
PubChem CID162625213
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
SMILESC=C[C@@]1(C)CCC2C(=CC[C@H]3[C@](C)(/C=C/OC)CCC[C@]23C)C1
InChIInChI=1S/C22H34O/c1-6-20(2)13-10-18-17(16-20)8-9-19-21(3,14-15-23-5)11-7-12-22(18,19)4/h6,8,14-15,18-19H,1,7,9-13,16H2,2-5H3/b15-14+/t18?,19-,20-,21-,22+/m0/s1
InChIKeyVWLRFPMEVSOJRV-GWIJKBQBSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene?
The IUPAC name of (2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene (CID 162625213) is (2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene.
What is the SMILES notation for (2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene?
The canonical SMILES for (2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene is C=C[C@@]1(C)CCC2C(=CC[C@H]3[C@](C)(/C=C/OC)CCC[C@]23C)C1.
What is the InChIKey of (2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene?
The InChIKey is VWLRFPMEVSOJRV-GWIJKBQBSA-N. The full InChI is InChI=1S/C22H34O/c1-6-20(2)13-10-18-17(16-20)8-9-19-21(3,14-15-23-5)11-7-12-22(18,19)4/h6,8,14-15,18-19H,1,7,9-13,16H2,2-5H3/b15-14+/t18?,19-,20-,21-,22+/m0/s1.
What are the key properties of (2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene?
(2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene has a molecular weight of 314.51 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4bR,8R,8aR)-2-ethenyl-8-[(E)-2-methoxyethenyl]-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene is sourced from PubChem (CID 162625213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).