methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate

C18H19FO7 — CID 91308389

IUPACmethyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(OC(C)=O)C=C(c2ccc(F)cc2)C(O)C(OC(C)=O)C1
InChIInChI=1S/C18H19FO7/c1-10(20)25-15-9-18(17(23)24-3,26-11(2)21)8-14(16(15)22)12-4-6-13(19)7-5-12/h4-8,15-16,22H,9H2,1-3H3
InChIKeyZRLKPLGNMLNUHY-UHFFFAOYSA-N
MW366.34 g/mol
LogP1.38
Rot. Bonds4

About methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate

methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate (PubChem CID 91308389) has the molecular formula C18H19FO7 and a molecular weight of 366.34 g/mol. Its IUPAC name is methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate
PubChem CID91308389
Molecular FormulaC18H19FO7
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Namemethyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(OC(C)=O)C=C(c2ccc(F)cc2)C(O)C(OC(C)=O)C1
InChIInChI=1S/C18H19FO7/c1-10(20)25-15-9-18(17(23)24-3,26-11(2)21)8-14(16(15)22)12-4-6-13(19)7-5-12/h4-8,15-16,22H,9H2,1-3H3
InChIKeyZRLKPLGNMLNUHY-UHFFFAOYSA-N
XLogP1.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1r,4r,5r)-1,4,5-Trihydroxy-3-[(1s)-1-Hydroxy-2-Phenyl]ethylcyclohex-2-Ene-1-Carboxylic Acid
CID 73441657
(1r,4r,5r)-1,4,5-Trihydroxy-3-[(1r)-1-Hydroxy-2-Phenyl]ethylcyclohex-2-Ene-1-Carboxylic Acid
CID 73441658
(2R*,3S*,5R*)-4-Hydroxy-4,5-diphenyl-tetrahydrofuran-2-carboxylic acid
CID 25188731
[(4Z)-4-[(4-fluorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-phenylbutanoate
CID 44562107
Methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate
CID 45360157
(1R,4R,5R)-1,4,5-Trihydroxy-3-phenyl-cyclohex-2-enecarboxylic acid
CID 6480940
(1R,4R,5R)-3-(4-Fluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid
CID 6480941
(1R,4R,5R)-3-(3-Fluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid
CID 6480943
(1R,4R,5R)-1,4,5-Trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid
CID 6480944
(1R,4R,5R)-3-(3,5-Difluoro-phenyl)-1,4,5-trihydroxy-cyclohex-2-enecarboxylic acid
CID 6480947
(4R,5S,6S,7S,8R)-4,5-diethoxy-6,7-dihydroxy-8-phenyloxocan-2-one
CID 9840225
methyl 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-phenyloxolan-2-yl]propanoate
CID 10061436

Frequently Asked Questions

What is the IUPAC name of methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate (CID 91308389) is methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate is COC(=O)C1(OC(C)=O)C=C(c2ccc(F)cc2)C(O)C(OC(C)=O)C1.
What is the InChIKey of methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is ZRLKPLGNMLNUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO7/c1-10(20)25-15-9-18(17(23)24-3,26-11(2)21)8-14(16(15)22)12-4-6-13(19)7-5-12/h4-8,15-16,22H,9H2,1-3H3.
What are the key properties of methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate?
methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 366.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 91308389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).