(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid

C20H27NO6 — CID 22613240

IUPAC(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C(O)CC(O)C1COC(=O)Nc1ccccc1
InChIInChI=1S/C20H27NO6/c22-17-12-18(23)16(15(17)10-6-1-2-7-11-19(24)25)13-27-20(26)21-14-8-4-3-5-9-14/h1,3-6,8-9,15-18,22-23H,2,7,10-13H2,(H,21,26)(H,24,25)/b6-1+
InChIKeyAQFLKYWZSOOHDL-LZCJLJQNSA-N
MW377.44 g/mol
LogP2.79
Rot. Bonds9

About (E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid

(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid (PubChem CID 22613240) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is (E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
PubChem CID22613240
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/CC1C(O)CC(O)C1COC(=O)Nc1ccccc1
InChIInChI=1S/C20H27NO6/c22-17-12-18(23)16(15(17)10-6-1-2-7-11-19(24)25)13-27-20(26)21-14-8-4-3-5-9-14/h1,3-6,8-9,15-18,22-23H,2,7,10-13H2,(H,21,26)(H,24,25)/b6-1+
InChIKeyAQFLKYWZSOOHDL-LZCJLJQNSA-N
XLogP2.79
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.79
H-Bond Donors ≤ 54
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

methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 22613238
7-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-5-phenyl-3-phosphanyloxypentyl]cyclopentyl]hept-5-enoic acid
CID 91159489
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
CID 134983552
(Z)-7-[(1R,2R,3R,4S)-3-[[(4-anilino-4-oxobutanoyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425945
(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67529087
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527965
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[2-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527448
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
(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

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid (CID 22613240) is (E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1C(O)CC(O)C1COC(=O)Nc1ccccc1.
What is the InChIKey of (E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid?
The InChIKey is AQFLKYWZSOOHDL-LZCJLJQNSA-N. The full InChI is InChI=1S/C20H27NO6/c22-17-12-18(23)16(15(17)10-6-1-2-7-11-19(24)25)13-27-20(26)21-14-8-4-3-5-9-14/h1,3-6,8-9,15-18,22-23H,2,7,10-13H2,(H,21,26)(H,24,25)/b6-1+.
What are the key properties of (E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid?
(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid has a molecular weight of 377.44 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 22613240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).