cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one

C16H18O3 — CID 57253905

IUPACcis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H18O3/c1-11-14(16(19)10-15(11)18)8-7-13(17)9-12-5-3-2-4-6-12/h2-8,13-14,16-17,19H,1,9-10H2/t13-,14-,16-/m1/s1
InChIKeyJMRRQUYDEHMRSU-IIAWOOMASA-N
MW258.32 g/mol
LogP1.65
Rot. Bonds4

About cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one

cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one (PubChem CID 57253905) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one
PubChem CID57253905
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namecis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H18O3/c1-11-14(16(19)10-15(11)18)8-7-13(17)9-12-5-3-2-4-6-12/h2-8,13-14,16-17,19H,1,9-10H2/t13-,14-,16-/m1/s1
InChIKeyJMRRQUYDEHMRSU-IIAWOOMASA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one
CID 139625976
2-[(1S,2R,5S)-2-hydroxy-5-(3-hydroxy-4-phenylbut-1-enyl)cyclopentyl]acetic acid
CID 70561765
(E)-1-phenylpent-3-en-2-ol
CID 15211245
trans-(3S,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentan-1-one
CID 90305551
2-[3-[(3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 10237841
2-[3-[3-(hydroxymethyl)-2-(3-hydroxy-4-phenylbut-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 67018785
2-[3-[(1R,2S,3R)-3-(hydroxymethyl)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
CID 67018736
(4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one
CID 70516547
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
(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-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
CID 10074138
methyl 2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 69338054

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one?
The IUPAC name of cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one (CID 57253905) is cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one.
What is the SMILES notation for cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one?
The canonical SMILES for cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)Cc1ccccc1.
What is the InChIKey of cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one?
The InChIKey is JMRRQUYDEHMRSU-IIAWOOMASA-N. The full InChI is InChI=1S/C16H18O3/c1-11-14(16(19)10-15(11)18)8-7-13(17)9-12-5-3-2-4-6-12/h2-8,13-14,16-17,19H,1,9-10H2/t13-,14-,16-/m1/s1.
What are the key properties of cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one?
cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one has a molecular weight of 258.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4R)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 57253905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).