(2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate

C27H35NO6 — CID 126603929

IUPAC(2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
SMILESO=C(CCC/C=C\C[C@H]1[C@@H](O)CC[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)ON1C(=O)CCC1=O
InChIInChI=1S/C27H35NO6/c29-22(15-12-20-8-4-3-5-9-20)16-13-21-14-17-24(30)23(21)10-6-1-2-7-11-27(33)34-28-25(31)18-19-26(28)32/h1,3-6,8-9,13,16,21-24,29-30H,2,7,10-12,14-15,17-19H2/b6-1-,16-13+/t21-,22-,23+,24-/m0/s1
InChIKeyUSMZBZNTGWTURX-RTCRCRLWSA-N
MW469.58 g/mol
LogP3.65
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate

(2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 126603929) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID126603929
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
SMILESO=C(CCC/C=C\C[C@H]1[C@@H](O)CC[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)ON1C(=O)CCC1=O
InChIInChI=1S/C27H35NO6/c29-22(15-12-20-8-4-3-5-9-20)16-13-21-14-17-24(30)23(21)10-6-1-2-7-11-27(33)34-28-25(31)18-19-26(28)32/h1,3-6,8-9,13,16,21-24,29-30H,2,7,10-12,14-15,17-19H2/b6-1-,16-13+/t21-,22-,23+,24-/m0/s1
InChIKeyUSMZBZNTGWTURX-RTCRCRLWSA-N
XLogP3.65
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
(E)-7-[5-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 20527904
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 95065561
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91175606
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
(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
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate
CID 118634038
(E)-8-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-1-hydroxyoct-6-en-2-one
CID 22628718
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate (CID 126603929) is (2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate is O=C(CCC/C=C\C[C@H]1[C@@H](O)CC[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is USMZBZNTGWTURX-RTCRCRLWSA-N. The full InChI is InChI=1S/C27H35NO6/c29-22(15-12-20-8-4-3-5-9-20)16-13-21-14-17-24(30)23(21)10-6-1-2-7-11-27(33)34-28-25(31)18-19-26(28)32/h1,3-6,8-9,13,16,21-24,29-30H,2,7,10-12,14-15,17-19H2/b6-1-,16-13+/t21-,22-,23+,24-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate?
(2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 469.58 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 126603929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).