ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate

C12H20O4 — CID 53362985

IUPACethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O)[C@@H]1CCC[C@@H]1CO
InChIInChI=1S/C12H20O4/c1-2-16-12(15)7-6-11(14)10-5-3-4-9(10)8-13/h6-7,9-11,13-14H,2-5,8H2,1H3/b7-6+/t9-,10-,11-/m1/s1
InChIKeyQJDNCMQPLPNTNA-AWSRTYMGSA-N
MW228.29 g/mol
LogP0.88
Rot. Bonds5

About ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate

ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate (PubChem CID 53362985) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate
PubChem CID53362985
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O)[C@@H]1CCC[C@@H]1CO
InChIInChI=1S/C12H20O4/c1-2-16-12(15)7-6-11(14)10-5-3-4-9(10)8-13/h6-7,9-11,13-14H,2-5,8H2,1H3/b7-6+/t9-,10-,11-/m1/s1
InChIKeyQJDNCMQPLPNTNA-AWSRTYMGSA-N
XLogP0.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate with MolForge

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Related Compounds

Brefeldin A
CID 5287620
1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent[f]oxacyclotridecin-4-one
CID 5351204
(1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one
CID 5352004
1,13-Dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one
CID 5362868
(1S,2S,3E,7R,11E,13R)-2-Hydroxy-7-methyl 6-oxabicyclo[11.3.0]hexadecane-3,11-diene-5,15-dione
CID 100625136
[(1R,2R,3E,7S,11E,13S,15S)-2-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-15-yl] acetate
CID 10245570
(2E,7S,10E,12R,13R,15S)-12,15-Dihydroxy-7-Methyl-8-Oxabicyclo(11.3.0)Hexadeca-2,10-Dien-9-One
CID 6436187
Mkn-003C
CID 11746327
(2R,3E,7S,11E,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 6364669
Brefeldin A from Penicillium brefeldianum
CID 11957469
(1R,2R,3E,11E,13S,15S)-2,15-dihydroxy-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 45029415
12,15-Dihydroxy-7-methyl-8-oxabicyclo(11.3.0)hexadeca-2,10-dien-9-one
CID 2430

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate?
The IUPAC name of ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate (CID 53362985) is ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate is CCOC(=O)/C=C/[C@@H](O)[C@@H]1CCC[C@@H]1CO.
What is the InChIKey of ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate?
The InChIKey is QJDNCMQPLPNTNA-AWSRTYMGSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-16-12(15)7-6-11(14)10-5-3-4-9(10)8-13/h6-7,9-11,13-14H,2-5,8H2,1H3/b7-6+/t9-,10-,11-/m1/s1.
What are the key properties of ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate?
ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-hydroxy-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]but-2-enoate is sourced from PubChem (CID 53362985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).