3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

C15H18O5 — CID 139598356

IUPAC3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESC/C(O)=C1/C(=O)OC[C@@]1(C)C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C15H18O5/c1-8(16)11-14(18)19-7-15(11,2)12-9-5-3-4-6-10(9)13(17)20-12/h12,16H,3-7H2,1-2H3/b11-8+/t12?,15-/m1/s1
InChIKeyBONYBTAJGJAGCT-BJXHASCSSA-N
MW278.30 g/mol
LogP2.18
Rot. Bonds1

About 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 139598356) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID139598356
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESC/C(O)=C1/C(=O)OC[C@@]1(C)C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C15H18O5/c1-8(16)11-14(18)19-7-15(11,2)12-9-5-3-4-6-10(9)13(17)20-12/h12,16H,3-7H2,1-2H3/b11-8+/t12?,15-/m1/s1
InChIKeyBONYBTAJGJAGCT-BJXHASCSSA-N
XLogP2.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.18
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

Strigolactone ABC-rings
CID 46174042
orobanchol ABC-rings
CID 168354990
(2R,3S)-2-hexyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582371
(2R,3S)-2-heptyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582372
methyl (3aS,8bR)-2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 145548362
(S)-5-butyl-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598331
(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)-3-methyl-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
CID 139598359
(S)-5-((R,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598361
(S)-5-cyclopentyl-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598370

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (CID 139598356) is 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is C/C(O)=C1/C(=O)OC[C@@]1(C)C1OC(=O)C2=C1CCCC2.
What is the InChIKey of 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is BONYBTAJGJAGCT-BJXHASCSSA-N. The full InChI is InChI=1S/C15H18O5/c1-8(16)11-14(18)19-7-15(11,2)12-9-5-3-4-6-10(9)13(17)20-12/h12,16H,3-7H2,1-2H3/b11-8+/t12?,15-/m1/s1.
What are the key properties of 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 278.30 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 139598356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).