methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate

C27H42O5 — CID 54507895

IUPACmethyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
SMILESCCCCCCC=C[C@@H]1[C@H]2CC(=CCCC(=O)C(=O)OC)C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-3-4-5-6-7-8-13-22-23-18-20(12-11-14-24(28)27(29)30-2)17-21(23)19-25(22)32-26-15-9-10-16-31-26/h8,12-13,21-23,25-26H,3-7,9-11,14-19H2,1-2H3/t21-,22-,23+,25-,26?/m1/s1
InChIKeyYGZYUQXXYGXFKT-ONYGBUPMSA-N
MW446.63 g/mol
LogP5.92
Rot. Bonds12

About methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate

methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate (PubChem CID 54507895) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
PubChem CID54507895
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Namemethyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate
SMILESCCCCCCC=C[C@@H]1[C@H]2CC(=CCCC(=O)C(=O)OC)C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-3-4-5-6-7-8-13-22-23-18-20(12-11-14-24(28)27(29)30-2)17-21(23)19-25(22)32-26-15-9-10-16-31-26/h8,12-13,21-23,25-26H,3-7,9-11,14-19H2,1-2H3/t21-,22-,23+,25-,26?/m1/s1
InChIKeyYGZYUQXXYGXFKT-ONYGBUPMSA-N
XLogP5.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
The IUPAC name of methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate (CID 54507895) is methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate.
What is the SMILES notation for methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
The canonical SMILES for methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate is CCCCCCC=C[C@@H]1[C@H]2CC(=CCCC(=O)C(=O)OC)C[C@@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
The InChIKey is YGZYUQXXYGXFKT-ONYGBUPMSA-N. The full InChI is InChI=1S/C27H42O5/c1-3-4-5-6-7-8-13-22-23-18-20(12-11-14-24(28)27(29)30-2)17-21(23)19-25(22)32-26-15-9-10-16-31-26/h8,12-13,21-23,25-26H,3-7,9-11,14-19H2,1-2H3/t21-,22-,23+,25-,26?/m1/s1.
What are the key properties of methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate?
methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate has a molecular weight of 446.63 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4R,5R,6aR)-4-oct-1-enyl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-oxopentanoate is sourced from PubChem (CID 54507895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).