[(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane

C37H57NO4 — CID 144729179

IUPAC[(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane
SMILESCC.CC.CC#CC[C@H](C)C(C)/C=C/[C@@H]1[C@H]2c3cccc(CCCC)c3O[C@H]2C[C@H]1OC(=O)C1CCCCC1C(N)=O
InChIInChI=1S/C33H45NO4.2C2H6/c1-5-7-12-21(3)22(4)18-19-26-28(38-33(36)25-16-10-9-15-24(25)32(34)35)20-29-30(26)27-17-11-14-23(13-8-6-2)31(27)37-29;2*1-2/h11,14,17-19,21-22,24-26,28-30H,6,8-10,12-13,15-16,20H2,1-4H3,(H2,34,35);2*1-2H3/b19-18+;;/t21-,22?,24?,25?,26-,28+,29-,30-;;/m0../s1
InChIKeyFJIUAEWKJAWDCT-QQUQKUERSA-N
MW579.87 g/mol
LogP8.39
Rot. Bonds10

About [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane

[(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane (PubChem CID 144729179) has the molecular formula C37H57NO4 and a molecular weight of 579.87 g/mol. Its IUPAC name is [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane.

Molecular Properties

Compound Name[(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane
PubChem CID144729179
Molecular FormulaC37H57NO4
Molecular Weight579.87 g/mol
Exact Mass579.43
IUPAC Name[(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane
SMILESCC.CC.CC#CC[C@H](C)C(C)/C=C/[C@@H]1[C@H]2c3cccc(CCCC)c3O[C@H]2C[C@H]1OC(=O)C1CCCCC1C(N)=O
InChIInChI=1S/C33H45NO4.2C2H6/c1-5-7-12-21(3)22(4)18-19-26-28(38-33(36)25-16-10-9-15-24(25)32(34)35)20-29-30(26)27-17-11-14-23(13-8-6-2)31(27)37-29;2*1-2/h11,14,17-19,21-22,24-26,28-30H,6,8-10,12-13,15-16,20H2,1-4H3,(H2,34,35);2*1-2H3/b19-18+;;/t21-,22?,24?,25?,26-,28+,29-,30-;;/m0../s1
InChIKeyFJIUAEWKJAWDCT-QQUQKUERSA-N
XLogP8.39
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.87
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane?
The IUPAC name of [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane (CID 144729179) is [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane.
What is the SMILES notation for [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane?
The canonical SMILES for [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane is CC.CC.CC#CC[C@H](C)C(C)/C=C/[C@@H]1[C@H]2c3cccc(CCCC)c3O[C@H]2C[C@H]1OC(=O)C1CCCCC1C(N)=O.
What is the InChIKey of [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane?
The InChIKey is FJIUAEWKJAWDCT-QQUQKUERSA-N. The full InChI is InChI=1S/C33H45NO4.2C2H6/c1-5-7-12-21(3)22(4)18-19-26-28(38-33(36)25-16-10-9-15-24(25)32(34)35)20-29-30(26)27-17-11-14-23(13-8-6-2)31(27)37-29;2*1-2/h11,14,17-19,21-22,24-26,28-30H,6,8-10,12-13,15-16,20H2,1-4H3,(H2,34,35);2*1-2H3/b19-18+;;/t21-,22?,24?,25?,26-,28+,29-,30-;;/m0../s1.
What are the key properties of [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane?
[(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane has a molecular weight of 579.87 g/mol, XLogP of 8.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aS,8bS)-5-butyl-1-[(E,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-2-yl] 2-carbamoylcyclohexane-1-carboxylate;ethane is sourced from PubChem (CID 144729179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).