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

C15H18O5 — CID 139598340

IUPAC7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESC/C(O)=C1/C(=O)OC[C@@]1(C)C12CCCCC1=CC(=O)O2
InChIInChI=1S/C15H18O5/c1-9(16)12-13(18)19-8-14(12,2)15-6-4-3-5-10(15)7-11(17)20-15/h7,16H,3-6,8H2,1-2H3/b12-9+/t14-,15?/m1/s1
InChIKeyAKQBDGAEMOXELB-IGKUXOQUSA-N
MW278.30 g/mol
LogP2.18
Rot. Bonds1

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

7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 139598340) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID139598340
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESC/C(O)=C1/C(=O)OC[C@@]1(C)C12CCCCC1=CC(=O)O2
InChIInChI=1S/C15H18O5/c1-9(16)12-13(18)19-8-14(12,2)15-6-4-3-5-10(15)7-11(17)20-15/h7,16H,3-6,8H2,1-2H3/b12-9+/t14-,15?/m1/s1
InChIKeyAKQBDGAEMOXELB-IGKUXOQUSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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)-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
(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
ethyl (E)-3-((3aS,7aR)-3a-butyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408929
Ethyl 2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)cyclopentene-1-carboxylate
CID 70913932

Frequently Asked Questions

What is the IUPAC name of 7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of 7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one (CID 139598340) is 7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for 7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for 7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one is C/C(O)=C1/C(=O)OC[C@@]1(C)C12CCCCC1=CC(=O)O2.
What is the InChIKey of 7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is AKQBDGAEMOXELB-IGKUXOQUSA-N. The full InChI is InChI=1S/C15H18O5/c1-9(16)12-13(18)19-8-14(12,2)15-6-4-3-5-10(15)7-11(17)20-15/h7,16H,3-6,8H2,1-2H3/b12-9+/t14-,15?/m1/s1.
What are the key properties of 7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one?
7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-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 7a-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 139598340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).