[(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate

C16H22O7 — CID 45359333

IUPAC[(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C
InChIInChI=1S/C16H22O7/c1-4-5-15(19)23-13-7-6-12(18)14(22-11(3)17)8-9-16(20)21-10(13)2/h4-7,10,12-14,18H,8-9H2,1-3H3/b5-4+,7-6+
InChIKeyGXBAKQFLYWSOJH-YTXTXJHMSA-N
MW326.35 g/mol
LogP1.05
Rot. Bonds3

About [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate

[(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate (PubChem CID 45359333) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
PubChem CID45359333
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C
InChIInChI=1S/C16H22O7/c1-4-5-15(19)23-13-7-6-12(18)14(22-11(3)17)8-9-16(20)21-10(13)2/h4-7,10,12-14,18H,8-9H2,1-3H3/b5-4+,7-6+
InChIKeyGXBAKQFLYWSOJH-YTXTXJHMSA-N
XLogP1.05
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5S,6R,9E,14R)-5-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
CID 11608885
3-Methyl-butyric acid (S)-2-hydroxy-1-[4-(3-methyl-butylidene)-5-oxo-tetrahydro-furan-2-yl]-ethyl ester
CID 44338790
[(1S)-2-hydroxy-1-[(4E)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]ethyl] 3-methylbutanoate
CID 71456167
Angiopterlactone A
CID 44140025
(4R,7E,9R,10S,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12,15-tetrone
CID 10315318
Macrosphelide I
CID 11725043
(5S)-5-[(2R,5R)-5-[(1S)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
CID 162989621
Macrosphelide J
CID 10833071
Cremenolide
CID 139586226
5-[(5S)-5-[(1S)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
CID 44583841
5-[(5R)-5-[(1S)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
CID 44583842
[(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate
CID 155550221

Frequently Asked Questions

What is the IUPAC name of [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
The IUPAC name of [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate (CID 45359333) is [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate.
What is the SMILES notation for [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
The canonical SMILES for [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate is C/C=C/C(=O)OC1/C=C/C(O)C(OC(C)=O)CCC(=O)OC1C.
What is the InChIKey of [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
The InChIKey is GXBAKQFLYWSOJH-YTXTXJHMSA-N. The full InChI is InChI=1S/C16H22O7/c1-4-5-15(19)23-13-7-6-12(18)14(22-11(3)17)8-9-16(20)21-10(13)2/h4-7,10,12-14,18H,8-9H2,1-3H3/b5-4+,7-6+.
What are the key properties of [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
[(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate is sourced from PubChem (CID 45359333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).