(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H17ClO5 — CID 14333400

IUPAC(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)COc1cccc(Cl)c1
InChIInChI=1S/C17H17ClO5/c18-10-2-1-3-12(6-10)22-9-11(19)4-5-13-14-7-17(21)23-16(14)8-15(13)20/h1-6,13-16,20H,7-9H2/b5-4+/t13-,14-,15-,16+/m1/s1
InChIKeyXXGFPZBCEVCZAR-UNOIKEQMSA-N
MW336.77 g/mol
LogP2.16
Rot. Bonds5

About (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 14333400) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID14333400
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)COc1cccc(Cl)c1
InChIInChI=1S/C17H17ClO5/c18-10-2-1-3-12(6-10)22-9-11(19)4-5-13-14-7-17(21)23-16(14)8-15(13)20/h1-6,13-16,20H,7-9H2/b5-4+/t13-,14-,15-,16+/m1/s1
InChIKeyXXGFPZBCEVCZAR-UNOIKEQMSA-N
XLogP2.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 160582819
(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59878870
(3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 143233840
2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid
CID 134249792
2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid
CID 154401782
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12940659
(3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68741703
(4S,5S)-5-hydroxy-4-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 177418711
(3aR,4R)-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 91214292
(3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59878869
[(3aS,4R,5S,6aS)-4-[(Z,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 129438129
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 15199841

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 14333400) is (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)COc1cccc(Cl)c1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is XXGFPZBCEVCZAR-UNOIKEQMSA-N. The full InChI is InChI=1S/C17H17ClO5/c18-10-2-1-3-12(6-10)22-9-11(19)4-5-13-14-7-17(21)23-16(14)8-15(13)20/h1-6,13-16,20H,7-9H2/b5-4+/t13-,14-,15-,16+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 336.77 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 14333400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).