methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate

C27H42O5 — CID 56606155

IUPACmethyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate
SMILESCCCCCC(=O)C=C[C@H]1[C@H]2CCC(CCCC(=O)OC)=C[C@@H]2C[C@@H]1OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-3-4-5-10-22(28)14-16-24-23-15-13-20(9-8-11-26(29)30-2)18-21(23)19-25(24)32-27-12-6-7-17-31-27/h14,16,18,21,23-25,27H,3-13,15,17,19H2,1-2H3/t21-,23+,24+,25+,27?/m1/s1
InChIKeyGEIVMHMFDDWKKK-GQWIGJIUSA-N
MW446.63 g/mol
LogP5.92
Rot. Bonds12

About methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate

methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate (PubChem CID 56606155) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate
PubChem CID56606155
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Namemethyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate
SMILESCCCCCC(=O)C=C[C@H]1[C@H]2CCC(CCCC(=O)OC)=C[C@@H]2C[C@@H]1OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-3-4-5-10-22(28)14-16-24-23-15-13-20(9-8-11-26(29)30-2)18-21(23)19-25(24)32-27-12-6-7-17-31-27/h14,16,18,21,23-25,27H,3-13,15,17,19H2,1-2H3/t21-,23+,24+,25+,27?/m1/s1
InChIKeyGEIVMHMFDDWKKK-GQWIGJIUSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate?
The IUPAC name of methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate (CID 56606155) is methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate.
What is the SMILES notation for methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate?
The canonical SMILES for methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate is CCCCCC(=O)C=C[C@H]1[C@H]2CCC(CCCC(=O)OC)=C[C@@H]2C[C@@H]1OC1CCCCO1.
What is the InChIKey of methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate?
The InChIKey is GEIVMHMFDDWKKK-GQWIGJIUSA-N. The full InChI is InChI=1S/C27H42O5/c1-3-4-5-10-22(28)14-16-24-23-15-13-20(9-8-11-26(29)30-2)18-21(23)19-25(24)32-27-12-6-7-17-31-27/h14,16,18,21,23-25,27H,3-13,15,17,19H2,1-2H3/t21-,23+,24+,25+,27?/m1/s1.
What are the key properties of methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate?
methyl 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate 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 4-[(1S,2S,3aR,7aS)-2-(oxan-2-yloxy)-1-(3-oxooct-1-enyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoate is sourced from PubChem (CID 56606155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).