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

C17H22O5 — CID 139598336

IUPAC5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one
SMILESC=CCCC1([C@]2(C)COC(=O)/C2=C(/C)O)OC(=O)C(C)=C1C
InChIInChI=1S/C17H22O5/c1-6-7-8-17(11(3)10(2)14(19)22-17)16(5)9-21-15(20)13(16)12(4)18/h6,18H,1,7-9H2,2-5H3/b13-12+/t16-,17?/m1/s1
InChIKeyPPAYMCMCDDAUQV-OVGKXFBCSA-N
MW306.36 g/mol
LogP2.98
Rot. Bonds4

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

5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one (PubChem CID 139598336) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one.

Molecular Properties

Compound Name5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one
PubChem CID139598336
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one
SMILESC=CCCC1([C@]2(C)COC(=O)/C2=C(/C)O)OC(=O)C(C)=C1C
InChIInChI=1S/C17H22O5/c1-6-7-8-17(11(3)10(2)14(19)22-17)16(5)9-21-15(20)13(16)12(4)18/h6,18H,1,7-9H2,2-5H3/b13-12+/t16-,17?/m1/s1
InChIKeyPPAYMCMCDDAUQV-OVGKXFBCSA-N
XLogP2.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(3S,7R,8R,9E,12S)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2,2-dimethylbutanoate
CID 168291320
(3S,6S,7R,8E,10R,12R)-10-hydroxy-6,10-dimethyl-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione
CID 162643161
(3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione
CID 162663272
[(E,6S,7R)-6-hydroxy-7-(hydroxymethyl)-2,6-dimethylnon-3-en-2-yl] 2-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]acetate
CID 171349903
(S)-ethyl 2-hydroxy-5,5-dimethyl-6-((R)-5-oxo-2,5-dihydrofuran-2-yl) cyclohex-1-enecarboxylate
CID 139092585
(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-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-4,5-dimethylfuran-2(5H)-one
CID 139598333
(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)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-5-methylfuran-2(5H)-one
CID 139598355
(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-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
The IUPAC name of 5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one (CID 139598336) is 5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one.
What is the SMILES notation for 5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
The canonical SMILES for 5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one is C=CCCC1([C@]2(C)COC(=O)/C2=C(/C)O)OC(=O)C(C)=C1C.
What is the InChIKey of 5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
The InChIKey is PPAYMCMCDDAUQV-OVGKXFBCSA-N. The full InChI is InChI=1S/C17H22O5/c1-6-7-8-17(11(3)10(2)14(19)22-17)16(5)9-21-15(20)13(16)12(4)18/h6,18H,1,7-9H2,2-5H3/b13-12+/t16-,17?/m1/s1.
What are the key properties of 5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one?
5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one has a molecular weight of 306.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethylfuran-2-one is sourced from PubChem (CID 139598336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).