trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one

C16H20O3 — CID 90305551

IUPACtrans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one
SMILESO=C1C[C@@H](/C=C/[C@H](O)CCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C16H20O3/c17-14(8-6-12-4-2-1-3-5-12)9-7-13-10-15(18)11-16(13)19/h1-5,7,9,13-14,16-17,19H,6,8,10-11H2/b9-7+/t13-,14-,16+/m1/s1
InChIKeyVYBLEKVMINSETJ-DJRJSVGISA-N
MW260.33 g/mol
LogP1.88
Rot. Bonds5

About trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one

trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one (PubChem CID 90305551) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one
PubChem CID90305551
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nametrans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one
SMILESO=C1C[C@@H](/C=C/[C@H](O)CCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C16H20O3/c17-14(8-6-12-4-2-1-3-5-12)9-7-13-10-15(18)11-16(13)19/h1-5,7,9,13-14,16-17,19H,6,8,10-11H2/b9-7+/t13-,14-,16+/m1/s1
InChIKeyVYBLEKVMINSETJ-DJRJSVGISA-N
XLogP1.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate
CID 69478159
(E)-1-cyclopentyl-5-phenylpent-1-en-3-ol
CID 10263265
5-hydroxy-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 145386555
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]acetic acid
CID 148846294
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
CID 134590906
(Z,3R)-1-phenylhex-4-en-3-ol
CID 129363881
(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
(2S,3aR,4R,5R)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 59099650
(2R,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 67179149
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one?
The IUPAC name of trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one (CID 90305551) is trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one.
What is the SMILES notation for trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one?
The canonical SMILES for trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one is O=C1C[C@@H](/C=C/[C@H](O)CCc2ccccc2)[C@@H](O)C1.
What is the InChIKey of trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one?
The InChIKey is VYBLEKVMINSETJ-DJRJSVGISA-N. The full InChI is InChI=1S/C16H20O3/c17-14(8-6-12-4-2-1-3-5-12)9-7-13-10-15(18)11-16(13)19/h1-5,7,9,13-14,16-17,19H,6,8,10-11H2/b9-7+/t13-,14-,16+/m1/s1.
What are the key properties of trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one?
trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one has a molecular weight of 260.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 90305551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).