methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

C27H42O5 — CID 57159759

IUPACmethyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCCCCCC(=O)C=C[C@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@@H]2C[C@@H]1OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-3-4-5-11-22(28)14-15-23-24-18-20(10-6-7-12-26(29)30-2)17-21(24)19-25(23)32-27-13-8-9-16-31-27/h14-15,17,21,23-25,27H,3-13,16,18-19H2,1-2H3/t21-,23+,24+,25+,27?/m1/s1
InChIKeyXXWCSSNHVVRFLO-GQWIGJIUSA-N
MW446.63 g/mol
LogP5.92
Rot. Bonds13

About methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (PubChem CID 57159759) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
PubChem CID57159759
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Namemethyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCCCCCC(=O)C=C[C@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@@H]2C[C@@H]1OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-3-4-5-11-22(28)14-15-23-24-18-20(10-6-7-12-26(29)30-2)17-21(24)19-25(23)32-27-13-8-9-16-31-27/h14-15,17,21,23-25,27H,3-13,16,18-19H2,1-2H3/t21-,23+,24+,25+,27?/m1/s1
InChIKeyXXWCSSNHVVRFLO-GQWIGJIUSA-N
XLogP5.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
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 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (CID 57159759) is methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is CCCCCC(=O)C=C[C@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@@H]2C[C@@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The InChIKey is XXWCSSNHVVRFLO-GQWIGJIUSA-N. The full InChI is InChI=1S/C27H42O5/c1-3-4-5-11-22(28)14-15-23-24-18-20(10-6-7-12-26(29)30-2)17-21(24)19-25(23)32-27-13-8-9-16-31-27/h14-15,17,21,23-25,27H,3-13,16,18-19H2,1-2H3/t21-,23+,24+,25+,27?/m1/s1.
What are the key properties of methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate has a molecular weight of 446.63 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,5S,6S,6aS)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is sourced from PubChem (CID 57159759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).