[(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate

C14H20O6 — CID 162854007

IUPAC[(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1C[C@H](C)OC(=O)CC[C@H](O)CC1=O
InChIInChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-9(2)19-14(18)6-5-10(15)8-11(12)16/h3-4,9-10,12,15H,5-8H2,1-2H3/b4-3+/t9-,10-,12+/m0/s1
InChIKeyCHNUUPOAYWBFFJ-CEYJQVEWSA-N
MW284.31 g/mol
LogP0.91
Rot. Bonds2

About [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate

[(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate (PubChem CID 162854007) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate
PubChem CID162854007
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1C[C@H](C)OC(=O)CC[C@H](O)CC1=O
InChIInChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-9(2)19-14(18)6-5-10(15)8-11(12)16/h3-4,9-10,12,15H,5-8H2,1-2H3/b4-3+/t9-,10-,12+/m0/s1
InChIKeyCHNUUPOAYWBFFJ-CEYJQVEWSA-N
XLogP0.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate with MolForge

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Related Compounds

[(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
4-hydroxy-8-methyloxocan-2-one
CID 78385790
(2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 24770096
cis-(10S,12R)-10-hydroxy-12-methyl-oxacyclododecane-2,5-dione
CID 24951303
10-hydroxy-12-methyl-oxacyclododecane-2,5-dione
CID 74371640
5-methyloxolan-2-one
CID 69397003
trans-(4S,14S)-4-hydroxy-14-methyl-oxacyclotetradecan-2-one
CID 10377093
(3,5,7-trimethylcyclooctyl) (E)-but-2-enoate
CID 156697946
[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate
CID 130344595
oxetan-2-yl but-2-enoate
CID 69218762
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;8-hydroxy-10-methyloxecan-2-one;propan-1-ol
CID 145114962
(2,6-dioxooxan-3-yl) prop-2-enoate
CID 150861721

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate?
The IUPAC name of [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate (CID 162854007) is [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate.
What is the SMILES notation for [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate?
The canonical SMILES for [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H]1C[C@H](C)OC(=O)CC[C@H](O)CC1=O.
What is the InChIKey of [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate?
The InChIKey is CHNUUPOAYWBFFJ-CEYJQVEWSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-4-13(17)20-12-7-9(2)19-14(18)6-5-10(15)8-11(12)16/h3-4,9-10,12,15H,5-8H2,1-2H3/b4-3+/t9-,10-,12+/m0/s1.
What are the key properties of [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate?
[(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate has a molecular weight of 284.31 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,7S)-7-hydroxy-2-methyl-5,10-dioxooxecan-4-yl] (E)-but-2-enoate is sourced from PubChem (CID 162854007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).