5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one

C18H24O5 — CID 139598370

IUPAC5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one
SMILESCC1=C(C)C(C2CCCC2)([C@]2(C)COC(=O)/C2=C(/C)O)OC1=O
InChIInChI=1S/C18H24O5/c1-10-11(2)18(23-15(10)20,13-7-5-6-8-13)17(4)9-22-16(21)14(17)12(3)19/h13,19H,5-9H2,1-4H3/b14-12+/t17-,18?/m1/s1
InChIKeyAKFCAMBVOVPULU-JPLCVJJXSA-N
MW320.38 g/mol
LogP3.20
Rot. Bonds2

About 5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one

5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one (PubChem CID 139598370) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is 5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one.

Molecular Properties

Compound Name5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one
PubChem CID139598370
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one
SMILESCC1=C(C)C(C2CCCC2)([C@]2(C)COC(=O)/C2=C(/C)O)OC1=O
InChIInChI=1S/C18H24O5/c1-10-11(2)18(23-15(10)20,13-7-5-6-8-13)17(4)9-22-16(21)14(17)12(3)19/h13,19H,5-9H2,1-4H3/b14-12+/t17-,18?/m1/s1
InChIKeyAKFCAMBVOVPULU-JPLCVJJXSA-N
XLogP3.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 13995409
(5S,5aS,8aR,9S)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 10869217
(5R,5aR,8aS,9R)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 13995410
Lactarorufin A
CID 56842298
(S)-5-butyl-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598331
(S)-5-(but-3-en-1-yl)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598336
lithium (Z)-1-((S)-4-methyl-4-((4R,6aS)-4-methyl-2-oxo-2,4,5,6-tetrahydro-6aH-cyclopenta[b]furan-6a-yl)-2-oxodihydrofuran-3(2H)-ylidene)ethan-1-olate
CID 139598338
(S)-7a-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
CID 139598340
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598342
(Z)-5-(4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598345
(S)-3-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
CID 139598356
(S)-3-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3-methyl-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
CID 139598359

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
The IUPAC name of 5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one (CID 139598370) is 5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one.
What is the SMILES notation for 5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
The canonical SMILES for 5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one is CC1=C(C)C(C2CCCC2)([C@]2(C)COC(=O)/C2=C(/C)O)OC1=O.
What is the InChIKey of 5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
The InChIKey is AKFCAMBVOVPULU-JPLCVJJXSA-N. The full InChI is InChI=1S/C18H24O5/c1-10-11(2)18(23-15(10)20,13-7-5-6-8-13)17(4)9-22-16(21)14(17)12(3)19/h13,19H,5-9H2,1-4H3/b14-12+/t17-,18?/m1/s1.
What are the key properties of 5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one has a molecular weight of 320.38 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one is sourced from PubChem (CID 139598370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).