2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid

C17H20O6 — CID 22791957

IUPAC2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
SMILESO=C(O)C[C@H]1[C@H](C=CC(=O)COc2ccccc2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C17H20O6/c18-11(10-23-12-4-2-1-3-5-12)6-7-13-14(8-17(21)22)16(20)9-15(13)19/h1-7,13-16,19-20H,8-10H2,(H,21,22)/t13-,14-,15-,16+/m0/s1
InChIKeyBRYJKYLJLPTMPM-YHUYYLMFSA-N
MW320.34 g/mol
LogP1.02
Rot. Bonds7

About 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid

2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid (PubChem CID 22791957) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
PubChem CID22791957
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
SMILESO=C(O)C[C@H]1[C@H](C=CC(=O)COc2ccccc2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C17H20O6/c18-11(10-23-12-4-2-1-3-5-12)6-7-13-14(8-17(21)22)16(20)9-15(13)19/h1-7,13-16,19-20H,8-10H2,(H,21,22)/t13-,14-,15-,16+/m0/s1
InChIKeyBRYJKYLJLPTMPM-YHUYYLMFSA-N
XLogP1.02
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid with MolForge

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Related Compounds

2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate
CID 123715851
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid
CID 88809359
2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59878870
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxoprop-1-enyl)cyclopentyl]acetic acid
CID 56983167
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]acetic acid
CID 148846294
2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid
CID 70945890
(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 160582819
2-[(1R)-2-(2-phenoxyethyl)cyclopropyl]acetic acid
CID 142831319
2-[(1S,2S)-2-(2-phenoxyethyl)cyclopropyl]acetic acid
CID 21109018
(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14333400

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid (CID 22791957) is 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid is O=C(O)C[C@H]1[C@H](C=CC(=O)COc2ccccc2)[C@@H](O)C[C@H]1O.
What is the InChIKey of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
The InChIKey is BRYJKYLJLPTMPM-YHUYYLMFSA-N. The full InChI is InChI=1S/C17H20O6/c18-11(10-23-12-4-2-1-3-5-12)6-7-13-14(8-17(21)22)16(20)9-15(13)19/h1-7,13-16,19-20H,8-10H2,(H,21,22)/t13-,14-,15-,16+/m0/s1.
What are the key properties of 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid?
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid has a molecular weight of 320.34 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid is sourced from PubChem (CID 22791957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).