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

C15H22O3 — CID 139625976

IUPACcis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC1CCCC1
InChIInChI=1S/C15H22O3/c1-10-13(15(18)9-14(10)17)7-6-12(16)8-11-4-2-3-5-11/h6-7,11-13,15-16,18H,1-5,8-9H2/b7-6+/t12-,13-,15-/m1/s1
InChIKeyFETZIFRIYFUZGX-BRXCMBGASA-N
MW250.34 g/mol
LogP1.99
Rot. Bonds4

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

cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one (PubChem CID 139625976) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one
PubChem CID139625976
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namecis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC1CCCC1
InChIInChI=1S/C15H22O3/c1-10-13(15(18)9-14(10)17)7-6-12(16)8-11-4-2-3-5-11/h6-7,11-13,15-16,18H,1-5,8-9H2/b7-6+/t12-,13-,15-/m1/s1
InChIKeyFETZIFRIYFUZGX-BRXCMBGASA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.99
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)-4-hydroxy-3-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-methylidenecyclopentan-1-one
CID 57253905
(1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
CID 18642699
(1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
CID 18642693
(1S,2R,3R,6S)-2-[(3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
CID 57103776
1-cyclopentylbut-3-en-2-ol
CID 19868238
4-[(1S,2S,3S,6R)-2-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929520
4-[2-[(2R)-2-[(3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250325
5-[(3aS,5R,6R,6aS)-6-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 21038533
methyl 2-[3-[(1R,2S,3R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 10238167
(1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67929666
4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929540
2-cyclopentyl-1-pyrimidin-2-ylethanol
CID 62608023

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one?
The IUPAC name of cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one (CID 139625976) is cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one.
What is the SMILES notation for cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one?
The canonical SMILES for cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one is C=C1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC1CCCC1.
What is the InChIKey of cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one?
The InChIKey is FETZIFRIYFUZGX-BRXCMBGASA-N. The full InChI is InChI=1S/C15H22O3/c1-10-13(15(18)9-14(10)17)7-6-12(16)8-11-4-2-3-5-11/h6-7,11-13,15-16,18H,1-5,8-9H2/b7-6+/t12-,13-,15-/m1/s1.
What are the key properties of cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one?
cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one has a molecular weight of 250.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4R)-3-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-4-hydroxy-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 139625976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).