ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate

C21H22O8 — CID 102069347

IUPACethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C=C(C)[C@H](OC(=O)c2ccccc2)C[C@]1(O)C1=CC(O)OC1=O
InChIInChI=1S/C21H22O8/c1-3-27-19(24)14-9-12(2)16(28-18(23)13-7-5-4-6-8-13)11-21(14,26)15-10-17(22)29-20(15)25/h4-10,14,16-17,22,26H,3,11H2,1-2H3/t14-,16-,17?,21-/m1/s1
InChIKeyYQWDIOOLIOVXJT-IIVKEMRBSA-N
MW402.40 g/mol
LogP1.27
Rot. Bonds5

About ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate

ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate (PubChem CID 102069347) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate
PubChem CID102069347
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Nameethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C=C(C)[C@H](OC(=O)c2ccccc2)C[C@]1(O)C1=CC(O)OC1=O
InChIInChI=1S/C21H22O8/c1-3-27-19(24)14-9-12(2)16(28-18(23)13-7-5-4-6-8-13)11-21(14,26)15-10-17(22)29-20(15)25/h4-10,14,16-17,22,26H,3,11H2,1-2H3/t14-,16-,17?,21-/m1/s1
InChIKeyYQWDIOOLIOVXJT-IIVKEMRBSA-N
XLogP1.27
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate (CID 102069347) is ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate is CCOC(=O)[C@H]1C=C(C)[C@H](OC(=O)c2ccccc2)C[C@]1(O)C1=CC(O)OC1=O.
What is the InChIKey of ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate?
The InChIKey is YQWDIOOLIOVXJT-IIVKEMRBSA-N. The full InChI is InChI=1S/C21H22O8/c1-3-27-19(24)14-9-12(2)16(28-18(23)13-7-5-4-6-8-13)11-21(14,26)15-10-17(22)29-20(15)25/h4-10,14,16-17,22,26H,3,11H2,1-2H3/t14-,16-,17?,21-/m1/s1.
What are the key properties of ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate?
ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6R)-4-benzoyloxy-6-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-4-yl)-3-methylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 102069347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).