methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate

C24H40O3 — CID 123504453

IUPACmethyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate
SMILESCCCCCCCCCCC=C[C@@H]1[C@H]2CC(CCC(=O)OC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-21-22-17-19(14-15-24(26)27-2)16-20(22)18-23(21)25/h12-13,16,20-23,25H,3-11,14-15,17-18H2,1-2H3/t20-,21+,22-,23+/m0/s1
InChIKeyYKGGRWGJZGRCDT-GSPCLOLRSA-N
MW376.58 g/mol
LogP5.97
Rot. Bonds13

About methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate

methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate (PubChem CID 123504453) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate
PubChem CID123504453
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Namemethyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate
SMILESCCCCCCCCCCC=C[C@@H]1[C@H]2CC(CCC(=O)OC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-21-22-17-19(14-15-24(26)27-2)16-20(22)18-23(21)25/h12-13,16,20-23,25H,3-11,14-15,17-18H2,1-2H3/t20-,21+,22-,23+/m0/s1
InChIKeyYKGGRWGJZGRCDT-GSPCLOLRSA-N
XLogP5.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate with MolForge

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Related Compounds

methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
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
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 21038434
5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 67769663
9-[(1R,2R,3aR,6aR)-2-hydroxy-5-(5-hydroxypentyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]non-8-enal
CID 57259012
methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentylamino]propanoate
CID 91003973
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 67859657
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-ethylpentanamide
CID 91235088
methyl 5-[(1Z,5R,6S)-5-hydroxy-7-methyl-6-[(E)-oct-1-enyl]cycloocten-1-yl]pentanoate
CID 90137232
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanamide
CID 91353679

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate?
The IUPAC name of methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate (CID 123504453) is methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-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-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate?
The canonical SMILES for methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate is CCCCCCCCCCC=C[C@@H]1[C@H]2CC(CCC(=O)OC)=C[C@H]2C[C@H]1O.
What is the InChIKey of methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate?
The InChIKey is YKGGRWGJZGRCDT-GSPCLOLRSA-N. The full InChI is InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-21-22-17-19(14-15-24(26)27-2)16-20(22)18-23(21)25/h12-13,16,20-23,25H,3-11,14-15,17-18H2,1-2H3/t20-,21+,22-,23+/m0/s1.
What are the key properties of methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate?
methyl 3-[(3aS,5R,6R,6aS)-6-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate has a molecular weight of 376.58 g/mol, XLogP of 5.97, 13 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-dodec-1-enyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propanoate is sourced from PubChem (CID 123504453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).