(1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

C20H30O — CID 58330134

IUPAC(1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
SMILESC=C[C@@]1(C)CCC=C2[C@H]1CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C=O
InChIInChI=1S/C20H30O/c1-5-18(2)11-6-8-16-15(18)9-10-17-19(3,14-21)12-7-13-20(16,17)4/h5,8,14-15,17H,1,6-7,9-13H2,2-4H3/t15-,17-,18+,19+,20+/m1/s1
InChIKeyFRWGFZCEJHOMAD-LGKHCZOZSA-N
MW286.46 g/mol
LogP5.32
Rot. Bonds2

About (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

(1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde (PubChem CID 58330134) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
PubChem CID58330134
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
SMILESC=C[C@@]1(C)CCC=C2[C@H]1CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C=O
InChIInChI=1S/C20H30O/c1-5-18(2)11-6-8-16-15(18)9-10-17-19(3,14-21)12-7-13-20(16,17)4/h5,8,14-15,17H,1,6-7,9-13H2,2-4H3/t15-,17-,18+,19+,20+/m1/s1
InChIKeyFRWGFZCEJHOMAD-LGKHCZOZSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The IUPAC name of (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde (CID 58330134) is (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde.
What is the SMILES notation for (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The canonical SMILES for (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde is C=C[C@@]1(C)CCC=C2[C@H]1CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C=O.
What is the InChIKey of (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The InChIKey is FRWGFZCEJHOMAD-LGKHCZOZSA-N. The full InChI is InChI=1S/C20H30O/c1-5-18(2)11-6-8-16-15(18)9-10-17-19(3,14-21)12-7-13-20(16,17)4/h5,8,14-15,17H,1,6-7,9-13H2,2-4H3/t15-,17-,18+,19+,20+/m1/s1.
What are the key properties of (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
(1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde has a molecular weight of 286.46 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde is sourced from PubChem (CID 58330134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).