butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate

C26H38O5 — CID 59099651

IUPACbutyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCOC(=O)CCC/C=C\CC1C(/C=C/[C@@H](O)Cc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H38O5/c1-2-3-17-31-26(30)14-10-5-4-9-13-22-23(25(29)19-24(22)28)16-15-21(27)18-20-11-7-6-8-12-20/h4,6-9,11-12,15-16,21-25,27-29H,2-3,5,10,13-14,17-19H2,1H3/b9-4-,16-15+/t21-,22?,23?,24+,25-/m1/s1
InChIKeyAWMKQAZGXVMUCB-LKMOAHFDSA-N
MW430.59 g/mol
LogP3.96
Rot. Bonds13

About butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate

butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 59099651) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namebutyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID59099651
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Namebutyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCOC(=O)CCC/C=C\CC1C(/C=C/[C@@H](O)Cc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H38O5/c1-2-3-17-31-26(30)14-10-5-4-9-13-22-23(25(29)19-24(22)28)16-15-21(27)18-20-11-7-6-8-12-20/h4,6-9,11-12,15-16,21-25,27-29H,2-3,5,10,13-14,17-19H2,1H3/b9-4-,16-15+/t21-,22?,23?,24+,25-/m1/s1
InChIKeyAWMKQAZGXVMUCB-LKMOAHFDSA-N
XLogP3.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
CID 57252123
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
[(2R)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
CID 157002782
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686
[(2S)-3-[(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoyl]oxy-2-hydroxypropyl] dodecanoate
CID 157002783
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate (CID 59099651) is butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate is CCCCOC(=O)CCC/C=C\CC1C(/C=C/[C@@H](O)Cc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is AWMKQAZGXVMUCB-LKMOAHFDSA-N. The full InChI is InChI=1S/C26H38O5/c1-2-3-17-31-26(30)14-10-5-4-9-13-22-23(25(29)19-24(22)28)16-15-21(27)18-20-11-7-6-8-12-20/h4,6-9,11-12,15-16,21-25,27-29H,2-3,5,10,13-14,17-19H2,1H3/b9-4-,16-15+/t21-,22?,23?,24+,25-/m1/s1.
What are the key properties of butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate?
butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 430.59 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 59099651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).