[(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate

C18H22O6 — CID 10592814

IUPAC[(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate
SMILESCOC(=O)/C=C\[C@@H](C[C@@H]1OCCC[C@H]1O)OC(=O)c1ccccc1
InChIInChI=1S/C18H22O6/c1-22-17(20)10-9-14(12-16-15(19)8-5-11-23-16)24-18(21)13-6-3-2-4-7-13/h2-4,6-7,9-10,14-16,19H,5,8,11-12H2,1H3/b10-9-/t14-,15+,16-/m0/s1
InChIKeyMIGLUYABUMJZJG-PRWMKCNKSA-N
MW334.37 g/mol
LogP1.87
Rot. Bonds6

About [(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate

[(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate (PubChem CID 10592814) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is [(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate.

Molecular Properties

Compound Name[(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate
PubChem CID10592814
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name[(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate
SMILESCOC(=O)/C=C\[C@@H](C[C@@H]1OCCC[C@H]1O)OC(=O)c1ccccc1
InChIInChI=1S/C18H22O6/c1-22-17(20)10-9-14(12-16-15(19)8-5-11-23-16)24-18(21)13-6-3-2-4-7-13/h2-4,6-7,9-10,14-16,19H,5,8,11-12H2,1H3/b10-9-/t14-,15+,16-/m0/s1
InChIKeyMIGLUYABUMJZJG-PRWMKCNKSA-N
XLogP1.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethoxyethyl phthalate
CID 8344
Hexyl benzoate
CID 23235
Mono(2-ethylhexyl) phthalate
CID 20393
3-Hexenyl benzoate, (3Z)-
CID 5367706
Di-O-benzoyldiethylene glycol
CID 8437
Mono(2-ethyl-5-oxohexyl)phthalate
CID 119096
Mono-2-ethyl-5-hydroxyhexyl phthalate
CID 170295
Glyceryl tribenzoate
CID 61156
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Bis(2-butoxyethyl) phthalate
CID 8345
Propylene glycol dibenzoate
CID 517637
Isopropyl Benzoate
CID 13654

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate?
The IUPAC name of [(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate (CID 10592814) is [(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate.
What is the SMILES notation for [(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate?
The canonical SMILES for [(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate is COC(=O)/C=C\[C@@H](C[C@@H]1OCCC[C@H]1O)OC(=O)c1ccccc1.
What is the InChIKey of [(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate?
The InChIKey is MIGLUYABUMJZJG-PRWMKCNKSA-N. The full InChI is InChI=1S/C18H22O6/c1-22-17(20)10-9-14(12-16-15(19)8-5-11-23-16)24-18(21)13-6-3-2-4-7-13/h2-4,6-7,9-10,14-16,19H,5,8,11-12H2,1H3/b10-9-/t14-,15+,16-/m0/s1.
What are the key properties of [(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate?
[(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate has a molecular weight of 334.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate is sourced from PubChem (CID 10592814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).