methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate

C24H33FO5 — CID 14677873

IUPACmethyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)CC(O)CC(O)/C=C/C1=C(c2ccc(F)cc2)CC(C)(OC)CC1(C)C
InChIInChI=1S/C24H33FO5/c1-23(2)15-24(3,30-5)14-20(16-6-8-17(25)9-7-16)21(23)11-10-18(26)12-19(27)13-22(28)29-4/h6-11,18-19,26-27H,12-15H2,1-5H3/b11-10+
InChIKeyGFGOJGBSJJULKT-ZHACJKMWSA-N
MW420.52 g/mol
LogP4.04
Rot. Bonds8

About methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate

methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 14677873) has the molecular formula C24H33FO5 and a molecular weight of 420.52 g/mol. Its IUPAC name is methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID14677873
Molecular FormulaC24H33FO5
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Namemethyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)CC(O)CC(O)/C=C/C1=C(c2ccc(F)cc2)CC(C)(OC)CC1(C)C
InChIInChI=1S/C24H33FO5/c1-23(2)15-24(3,30-5)14-20(16-6-8-17(25)9-7-16)21(23)11-10-18(26)12-19(27)13-22(28)29-4/h6-11,18-19,26-27H,12-15H2,1-5H3/b11-10+
InChIKeyGFGOJGBSJJULKT-ZHACJKMWSA-N
XLogP4.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate (CID 14677873) is methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)CC(O)CC(O)/C=C/C1=C(c2ccc(F)cc2)CC(C)(OC)CC1(C)C.
What is the InChIKey of methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is GFGOJGBSJJULKT-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H33FO5/c1-23(2)15-24(3,30-5)14-20(16-6-8-17(25)9-7-16)21(23)11-10-18(26)12-19(27)13-22(28)29-4/h6-11,18-19,26-27H,12-15H2,1-5H3/b11-10+.
What are the key properties of methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate?
methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 420.52 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 14677873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).