methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

C25H34O4 — CID 54067760

IUPACmethyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCOC(=O)CCCCC1=CC2CC(O)[C@H](/C=C/C(O)Cc3ccc(C)cc3)C2C1
InChIInChI=1S/C25H34O4/c1-17-7-9-18(10-8-17)14-21(26)11-12-22-23-15-19(13-20(23)16-24(22)27)5-3-4-6-25(28)29-2/h7-13,20-24,26-27H,3-6,14-16H2,1-2H3/b12-11+/t20?,21?,22-,23?,24?/m1/s1
InChIKeyMEFZVMRLTMDXKI-IYORTZFISA-N
MW398.54 g/mol
LogP4.13
Rot. Bonds9

About methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (PubChem CID 54067760) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
PubChem CID54067760
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Namemethyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESCOC(=O)CCCCC1=CC2CC(O)[C@H](/C=C/C(O)Cc3ccc(C)cc3)C2C1
InChIInChI=1S/C25H34O4/c1-17-7-9-18(10-8-17)14-21(26)11-12-22-23-15-19(13-20(23)16-24(22)27)5-3-4-6-25(28)29-2/h7-13,20-24,26-27H,3-6,14-16H2,1-2H3/b12-11+/t20?,21?,22-,23?,24?/m1/s1
InChIKeyMEFZVMRLTMDXKI-IYORTZFISA-N
XLogP4.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-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-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The IUPAC name of methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (CID 54067760) is methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is COC(=O)CCCCC1=CC2CC(O)[C@H](/C=C/C(O)Cc3ccc(C)cc3)C2C1.
What is the InChIKey of methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The InChIKey is MEFZVMRLTMDXKI-IYORTZFISA-N. The full InChI is InChI=1S/C25H34O4/c1-17-7-9-18(10-8-17)14-21(26)11-12-22-23-15-19(13-20(23)16-24(22)27)5-3-4-6-25(28)29-2/h7-13,20-24,26-27H,3-6,14-16H2,1-2H3/b12-11+/t20?,21?,22-,23?,24?/m1/s1.
What are the key properties of methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate has a molecular weight of 398.54 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6R)-5-hydroxy-6-[(E)-3-hydroxy-4-(4-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is sourced from PubChem (CID 54067760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).