(3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one

C18H22O6 — CID 10969684

IUPAC(3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESCCCC[C@H](O)C1=C[C@H]2OC(=O)/C(=C/O[C@H]3C=C(C)C(=O)O3)[C@H]2C1
InChIInChI=1S/C18H22O6/c1-3-4-5-14(19)11-7-12-13(18(21)23-15(12)8-11)9-22-16-6-10(2)17(20)24-16/h6,8-9,12,14-16,19H,3-5,7H2,1-2H3/b13-9+/t12-,14+,15-,16-/m1/s1
InChIKeyZURBQDSUVAOIRG-MBSWNEAVSA-N
MW334.37 g/mol
LogP2.14
Rot. Bonds6

About (3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one

(3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 10969684) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
PubChem CID10969684
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
SMILESCCCC[C@H](O)C1=C[C@H]2OC(=O)/C(=C/O[C@H]3C=C(C)C(=O)O3)[C@H]2C1
InChIInChI=1S/C18H22O6/c1-3-4-5-14(19)11-7-12-13(18(21)23-15(12)8-11)9-22-16-6-10(2)17(20)24-16/h6,8-9,12,14-16,19H,3-5,7H2,1-2H3/b13-9+/t12-,14+,15-,16-/m1/s1
InChIKeyZURBQDSUVAOIRG-MBSWNEAVSA-N
XLogP2.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 10900976
(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 5281396
(3Z)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 131752688
(3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 11806992
(3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,4a,5,6,7,8,8a,8b-octahydro-3aH-indeno[1,2-b]furan-2-one
CID 70852780
(4Z,7E)-2,6-dimethyl-7-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3,6-dihydro-2H-oxocin-8-one
CID 143088484
(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid
CID 130364172
(1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one
CID 139496833
(5E)-5-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-dien-4-one
CID 90069200
(3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 162962620
(3E,3aS,4R,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 10545535
1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one
CID 123420090

Frequently Asked Questions

What is the IUPAC name of (3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one (CID 10969684) is (3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one is CCCC[C@H](O)C1=C[C@H]2OC(=O)/C(=C/O[C@H]3C=C(C)C(=O)O3)[C@H]2C1.
What is the InChIKey of (3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is ZURBQDSUVAOIRG-MBSWNEAVSA-N. The full InChI is InChI=1S/C18H22O6/c1-3-4-5-14(19)11-7-12-13(18(21)23-15(12)8-11)9-22-16-6-10(2)17(20)24-16/h6,8-9,12,14-16,19H,3-5,7H2,1-2H3/b13-9+/t12-,14+,15-,16-/m1/s1.
What are the key properties of (3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one?
(3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one has a molecular weight of 334.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,6aR)-5-[(1S)-1-hydroxypentyl]-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 10969684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).