2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid

C17H22O4 — CID 70561765

IUPAC2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@H](O)CC[C@H]1C=CC(O)Cc1ccccc1
InChIInChI=1S/C17H22O4/c18-14(10-12-4-2-1-3-5-12)8-6-13-7-9-16(19)15(13)11-17(20)21/h1-6,8,13-16,18-19H,7,9-11H2,(H,20,21)/t13-,14?,15+,16-/m1/s1
InChIKeyBVOZHHUWPKDMGP-HEWHGDCOSA-N
MW290.36 g/mol
LogP2.01
Rot. Bonds6

About 2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid

2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid (PubChem CID 70561765) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid
PubChem CID70561765
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid
SMILESO=C(O)C[C@@H]1[C@H](O)CC[C@H]1C=CC(O)Cc1ccccc1
InChIInChI=1S/C17H22O4/c18-14(10-12-4-2-1-3-5-12)8-6-13-7-9-16(19)15(13)11-17(20)21/h1-6,8,13-16,18-19H,7,9-11H2,(H,20,21)/t13-,14?,15+,16-/m1/s1
InChIKeyBVOZHHUWPKDMGP-HEWHGDCOSA-N
XLogP2.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-benzylsulfanylethenyl)-5-hydroxycyclopentyl]acetic acid
CID 70608969
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal
CID 91204999
7-[(1R,2R,5S)-2-[(E,3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal
CID 58601349
2-[(1S,2R,5S)-2-hydroxy-5-(3-oxoprop-1-enyl)cyclopentyl]acetic acid
CID 88761528
cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one
CID 57253905
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]acetic acid
CID 148846294
2-[2-hydroxy-5-[3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl]acetaldehyde
CID 173446357
2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10237841
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 18597570
(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
6-[2-hydroxy-5-[(E)-3-hydroxypent-1-enyl]cyclopentyl]hexanoic acid
CID 21403747

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid (CID 70561765) is 2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid is O=C(O)C[C@@H]1[C@H](O)CC[C@H]1C=CC(O)Cc1ccccc1.
What is the InChIKey of 2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid?
The InChIKey is BVOZHHUWPKDMGP-HEWHGDCOSA-N. The full InChI is InChI=1S/C17H22O4/c18-14(10-12-4-2-1-3-5-12)8-6-13-7-9-16(19)15(13)11-17(20)21/h1-6,8,13-16,18-19H,7,9-11H2,(H,20,21)/t13-,14?,15+,16-/m1/s1.
What are the key properties of 2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid?
2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid is sourced from PubChem (CID 70561765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).