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

C16H20O5 — CID 139598359

IUPAC3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESC/C(O)=C1/C(=O)OC[C@@]1(C)C1(C)OC(=O)C2=C1CCCC2
InChIInChI=1S/C16H20O5/c1-9(17)12-14(19)20-8-15(12,2)16(3)11-7-5-4-6-10(11)13(18)21-16/h17H,4-8H2,1-3H3/b12-9+/t15-,16?/m1/s1
InChIKeyXQGAHLWXHRXMQX-JPVRGTGHSA-N
MW292.33 g/mol
LogP2.57
Rot. Bonds1

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

3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 139598359) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID139598359
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESC/C(O)=C1/C(=O)OC[C@@]1(C)C1(C)OC(=O)C2=C1CCCC2
InChIInChI=1S/C16H20O5/c1-9(17)12-14(19)20-8-15(12,2)16(3)11-7-5-4-6-10(11)13(18)21-16/h17H,4-8H2,1-3H3/b12-9+/t15-,16?/m1/s1
InChIKeyXQGAHLWXHRXMQX-JPVRGTGHSA-N
XLogP2.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.57
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

(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
(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)-5-((R,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598361
(S)-5-((S,Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598362
(S)-5-cyclopropyl-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598365
(S)-5-cyclopentyl-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598370
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-isopropyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598371

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one (CID 139598359) is 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one is C/C(O)=C1/C(=O)OC[C@@]1(C)C1(C)OC(=O)C2=C1CCCC2.
What is the InChIKey of 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is XQGAHLWXHRXMQX-JPVRGTGHSA-N. The full InChI is InChI=1S/C16H20O5/c1-9(17)12-14(19)20-8-15(12,2)16(3)11-7-5-4-6-10(11)13(18)21-16/h17H,4-8H2,1-3H3/b12-9+/t15-,16?/m1/s1.
What are the key properties of 3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one?
3-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 292.33 g/mol, XLogP of 2.57, 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]-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 139598359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).