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

C16H22O7 — CID 38357828

IUPAC[(2R,3S,4E,6R,7S)-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)O[C@H]1/C=C/[C@@H](O)[C@@H](OC(C)=O)CCC(=O)O[C@@H]1C
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+/t10-,12-,13+,14+/m1/s1
InChIKeyGXBAKQFLYWSOJH-RXSLEKLZSA-N
MW326.35 g/mol
LogP1.05
Rot. Bonds3

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

[(2R,3S,4E,6R,7S)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate (PubChem CID 38357828) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(2R,3S,4E,6R,7S)-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[(2R,3S,4E,6R,7S)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate
PubChem CID38357828
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[(2R,3S,4E,6R,7S)-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)O[C@H]1/C=C/[C@@H](O)[C@@H](OC(C)=O)CCC(=O)O[C@@H]1C
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+/t10-,12-,13+,14+/m1/s1
InChIKeyGXBAKQFLYWSOJH-RXSLEKLZSA-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'}

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

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Related Compounds

[(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate
CID 162854007
(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate
CID 74073405
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
(2-methylcyclohexyl) (E)-but-2-enoate
CID 130359128
[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-oxacyclododec-4-en-7-yl] acetate
CID 72963620
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate
CID 130344595
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106
oxetan-2-yl but-2-enoate
CID 69218762
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
[4-hydroxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-yl] acetate
CID 121399560

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,6R,7S)-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 [(2R,3S,4E,6R,7S)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate (CID 38357828) is [(2R,3S,4E,6R,7S)-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 [(2R,3S,4E,6R,7S)-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 [(2R,3S,4E,6R,7S)-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)O[C@H]1/C=C/[C@@H](O)[C@@H](OC(C)=O)CCC(=O)O[C@@H]1C.
What is the InChIKey of [(2R,3S,4E,6R,7S)-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-RXSLEKLZSA-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+/t10-,12-,13+,14+/m1/s1.
What are the key properties of [(2R,3S,4E,6R,7S)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate?
[(2R,3S,4E,6R,7S)-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 [(2R,3S,4E,6R,7S)-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 38357828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).