methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

C26H36O5 — CID 10432730

IUPACmethyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)CCc1ccccc1
InChIInChI=1S/C26H36O5/c1-26(2)24(29)21(13-9-4-5-10-14-23(28)31-3)22(25(26)30)18-17-20(27)16-15-19-11-7-6-8-12-19/h4,6-9,11-12,17-18,20-22,25,27,30H,5,10,13-16H2,1-3H3/b9-4-,18-17+/t20?,21-,22-,25+/m1/s1
InChIKeyZELKHLBDQHQEJW-NRBAOQCDSA-N
MW428.57 g/mol
LogP4.03
Rot. Bonds11

About methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (PubChem CID 10432730) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
PubChem CID10432730
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Namemethyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)CCc1ccccc1
InChIInChI=1S/C26H36O5/c1-26(2)24(29)21(13-9-4-5-10-14-23(28)31-3)22(25(26)30)18-17-20(27)16-15-19-11-7-6-8-12-19/h4,6-9,11-12,17-18,20-22,25,27,30H,5,10,13-16H2,1-3H3/b9-4-,18-17+/t20?,21-,22-,25+/m1/s1
InChIKeyZELKHLBDQHQEJW-NRBAOQCDSA-N
XLogP4.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (CID 10432730) is methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)CCc1ccccc1.
What is the InChIKey of methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The InChIKey is ZELKHLBDQHQEJW-NRBAOQCDSA-N. The full InChI is InChI=1S/C26H36O5/c1-26(2)24(29)21(13-9-4-5-10-14-23(28)31-3)22(25(26)30)18-17-20(27)16-15-19-11-7-6-8-12-19/h4,6-9,11-12,17-18,20-22,25,27,30H,5,10,13-16H2,1-3H3/b9-4-,18-17+/t20?,21-,22-,25+/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate has a molecular weight of 428.57 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 10432730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).