(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate

C29H35NO8 — CID 70377877

IUPAC(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate
SMILESCC(=O)Nc1ccc(OC(=O)CCC/C=C\C[C@H]2C(=O)C[C@@H](O)[C@@H]2OCC(O)COc2ccccc2)cc1
InChIInChI=1S/C29H35NO8/c1-20(31)30-21-13-15-24(16-14-21)38-28(35)12-8-3-2-7-11-25-26(33)17-27(34)29(25)37-19-22(32)18-36-23-9-5-4-6-10-23/h2,4-7,9-10,13-16,22,25,27,29,32,34H,3,8,11-12,17-19H2,1H3,(H,30,31)/b7-2-/t22?,25-,27+,29+/m0/s1
InChIKeyPDVAXGZWBMTPLS-UMIVNCEXSA-N
MW525.60 g/mol
LogP3.44
Rot. Bonds14

About (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate

(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate (PubChem CID 70377877) has the molecular formula C29H35NO8 and a molecular weight of 525.60 g/mol. Its IUPAC name is (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate
PubChem CID70377877
Molecular FormulaC29H35NO8
Molecular Weight525.60 g/mol
Exact Mass525.24
IUPAC Name(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate
SMILESCC(=O)Nc1ccc(OC(=O)CCC/C=C\C[C@H]2C(=O)C[C@@H](O)[C@@H]2OCC(O)COc2ccccc2)cc1
InChIInChI=1S/C29H35NO8/c1-20(31)30-21-13-15-24(16-14-21)38-28(35)12-8-3-2-7-11-25-26(33)17-27(34)29(25)37-19-22(32)18-36-23-9-5-4-6-10-23/h2,4-7,9-10,13-16,22,25,27,29,32,34H,3,8,11-12,17-19H2,1H3,(H,30,31)/b7-2-/t22?,25-,27+,29+/m0/s1
InChIKeyPDVAXGZWBMTPLS-UMIVNCEXSA-N
XLogP3.44
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 54199813
(E)-7-[2-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70389967
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
(4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate
CID 88753959
N-[4-[3-(4-ethylphenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 42958085
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70606675
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
CID 54207505
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 129189371

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate (CID 70377877) is (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate is CC(=O)Nc1ccc(OC(=O)CCC/C=C\C[C@H]2C(=O)C[C@@H](O)[C@@H]2OCC(O)COc2ccccc2)cc1.
What is the InChIKey of (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is PDVAXGZWBMTPLS-UMIVNCEXSA-N. The full InChI is InChI=1S/C29H35NO8/c1-20(31)30-21-13-15-24(16-14-21)38-28(35)12-8-3-2-7-11-25-26(33)17-27(34)29(25)37-19-22(32)18-36-23-9-5-4-6-10-23/h2,4-7,9-10,13-16,22,25,27,29,32,34H,3,8,11-12,17-19H2,1H3,(H,30,31)/b7-2-/t22?,25-,27+,29+/m0/s1.
What are the key properties of (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate?
(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 525.60 g/mol, XLogP of 3.44, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 70377877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).