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

C28H46O2 — CID 162671689

IUPACoctyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)OCCCCCCCC)CCC[C@@]23C)C1
InChIInChI=1S/C28H46O2/c1-6-8-9-10-11-12-20-30-25(29)28(5)18-13-17-27(4)23-16-19-26(3,7-2)21-22(23)14-15-24(27)28/h7,16,22,24H,2,6,8-15,17-21H2,1,3-5H3/t22-,24-,26-,27-,28+/m0/s1
InChIKeyFJIFVUHLYKSAPF-NAFCUQSLSA-N
MW414.67 g/mol
LogP8.03
Rot. Bonds9

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

octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 162671689) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Nameoctyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID162671689
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Nameoctyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)OCCCCCCCC)CCC[C@@]23C)C1
InChIInChI=1S/C28H46O2/c1-6-8-9-10-11-12-20-30-25(29)28(5)18-13-17-27(4)23-16-19-26(3,7-2)21-22(23)14-15-24(27)28/h7,16,22,24H,2,6,8-15,17-21H2,1,3-5H3/t22-,24-,26-,27-,28+/m0/s1
InChIKeyFJIFVUHLYKSAPF-NAFCUQSLSA-N
XLogP8.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 162671689) is octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)OCCCCCCCC)CCC[C@@]23C)C1.
What is the InChIKey of octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is FJIFVUHLYKSAPF-NAFCUQSLSA-N. The full InChI is InChI=1S/C28H46O2/c1-6-8-9-10-11-12-20-30-25(29)28(5)18-13-17-27(4)23-16-19-26(3,7-2)21-22(23)14-15-24(27)28/h7,16,22,24H,2,6,8-15,17-21H2,1,3-5H3/t22-,24-,26-,27-,28+/m0/s1.
What are the key properties of octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 414.67 g/mol, XLogP of 8.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 162671689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).