methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate

C22H32O3 — CID 90135269

IUPACmethyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate
SMILESCOC(=O)CCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/C(C)=C/CC=C(C)C)[C@H]2C1
InChIInChI=1S/C22H32O3/c1-15(2)6-5-7-16(3)8-10-19-20-13-17(9-11-22(24)25-4)12-18(20)14-21(19)23/h6-8,10,12,18-21,23H,5,9,11,13-14H2,1-4H3/b10-8+,16-7+/t18-,19+,20-,21+/m0/s1
InChIKeyFFRDJXXFPMIHPN-LHTMNUOMSA-N
MW344.50 g/mol
LogP4.74
Rot. Bonds7

About methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate

methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate (PubChem CID 90135269) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate
PubChem CID90135269
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Namemethyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate
SMILESCOC(=O)CCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/C(C)=C/CC=C(C)C)[C@H]2C1
InChIInChI=1S/C22H32O3/c1-15(2)6-5-7-16(3)8-10-19-20-13-17(9-11-22(24)25-4)12-18(20)14-21(19)23/h6-8,10,12,18-21,23H,5,9,11,13-14H2,1-4H3/b10-8+,16-7+/t18-,19+,20-,21+/m0/s1
InChIKeyFFRDJXXFPMIHPN-LHTMNUOMSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate?
The IUPAC name of methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate (CID 90135269) is methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate?
The canonical SMILES for methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate is COC(=O)CCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/C(C)=C/CC=C(C)C)[C@H]2C1.
What is the InChIKey of methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate?
The InChIKey is FFRDJXXFPMIHPN-LHTMNUOMSA-N. The full InChI is InChI=1S/C22H32O3/c1-15(2)6-5-7-16(3)8-10-19-20-13-17(9-11-22(24)25-4)12-18(20)14-21(19)23/h6-8,10,12,18-21,23H,5,9,11,13-14H2,1-4H3/b10-8+,16-7+/t18-,19+,20-,21+/m0/s1.
What are the key properties of methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate?
methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate has a molecular weight of 344.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,5R,6R,6aS)-6-[(1E,3E)-3,7-dimethylocta-1,3,6-trienyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate is sourced from PubChem (CID 90135269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).