1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate

C24H33FO8 — CID 169321766

IUPAC1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)c1cc(OC2CCC(C(=O)OC)(C(=O)OC(C)(C)C)CC2)c(F)cc1OC(C)C
InChIInChI=1S/C24H33FO8/c1-14(2)31-18-13-17(25)19(12-16(18)20(26)29-6)32-15-8-10-24(11-9-15,21(27)30-7)22(28)33-23(3,4)5/h12-15H,8-11H2,1-7H3
InChIKeyVRYJHOIWNZHUHI-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.22
Rot. Bonds7

About 1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate

1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate (PubChem CID 169321766) has the molecular formula C24H33FO8 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate
PubChem CID169321766
Molecular FormulaC24H33FO8
Molecular Weight468.52 g/mol
Exact Mass468.22
IUPAC Name1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)c1cc(OC2CCC(C(=O)OC)(C(=O)OC(C)(C)C)CC2)c(F)cc1OC(C)C
InChIInChI=1S/C24H33FO8/c1-14(2)31-18-13-17(25)19(12-16(18)20(26)29-6)32-15-8-10-24(11-9-15,21(27)30-7)22(28)33-23(3,4)5/h12-15H,8-11H2,1-7H3
InChIKeyVRYJHOIWNZHUHI-UHFFFAOYSA-N
XLogP4.22
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate (CID 169321766) is 1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate is COC(=O)c1cc(OC2CCC(C(=O)OC)(C(=O)OC(C)(C)C)CC2)c(F)cc1OC(C)C.
What is the InChIKey of 1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate?
The InChIKey is VRYJHOIWNZHUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO8/c1-14(2)31-18-13-17(25)19(12-16(18)20(26)29-6)32-15-8-10-24(11-9-15,21(27)30-7)22(28)33-23(3,4)5/h12-15H,8-11H2,1-7H3.
What are the key properties of 1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate?
1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate has a molecular weight of 468.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 169321766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).