[(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate

C40H51F3O7 — CID 54316402

IUPAC[(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc3c(OC=O)c(C(=O)O[C@@H]4CC[C@H](OCCCCCC)O[C@H]4C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C40H51F3O7/c1-3-5-7-9-10-11-12-14-25-46-32-19-15-29(16-20-32)30-17-21-33-31(27-30)18-22-34(37(33)48-28-44)39(45)49-35-23-24-36(47-26-13-8-6-4-2)50-38(35)40(41,42)43/h15-22,27-28,35-36,38H,3-14,23-26H2,1-2H3/t35-,36-,38-/m1/s1
InChIKeySOMPPKXFVMZOHE-UTTKADLYSA-N
MW700.84 g/mol
LogP10.75
Rot. Bonds21

About [(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate

[(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate (PubChem CID 54316402) has the molecular formula C40H51F3O7 and a molecular weight of 700.84 g/mol. Its IUPAC name is [(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate
PubChem CID54316402
Molecular FormulaC40H51F3O7
Molecular Weight700.84 g/mol
Exact Mass700.36
IUPAC Name[(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc3c(OC=O)c(C(=O)O[C@@H]4CC[C@H](OCCCCCC)O[C@H]4C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C40H51F3O7/c1-3-5-7-9-10-11-12-14-25-46-32-19-15-29(16-20-32)30-17-21-33-31(27-30)18-22-34(37(33)48-28-44)39(45)49-35-23-24-36(47-26-13-8-6-4-2)50-38(35)40(41,42)43/h15-22,27-28,35-36,38H,3-14,23-26H2,1-2H3/t35-,36-,38-/m1/s1
InChIKeySOMPPKXFVMZOHE-UTTKADLYSA-N
XLogP10.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile
CID 151847211
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
(4-decoxyphenyl) formate
CID 54244817
5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
CID 70101078
4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate
CID 87769794
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
[(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate
CID 15814461
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate?
The IUPAC name of [(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate (CID 54316402) is [(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate?
The canonical SMILES for [(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate is CCCCCCCCCCOc1ccc(-c2ccc3c(OC=O)c(C(=O)O[C@@H]4CC[C@H](OCCCCCC)O[C@H]4C(F)(F)F)ccc3c2)cc1.
What is the InChIKey of [(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate?
The InChIKey is SOMPPKXFVMZOHE-UTTKADLYSA-N. The full InChI is InChI=1S/C40H51F3O7/c1-3-5-7-9-10-11-12-14-25-46-32-19-15-29(16-20-32)30-17-21-33-31(27-30)18-22-34(37(33)48-28-44)39(45)49-35-23-24-36(47-26-13-8-6-4-2)50-38(35)40(41,42)43/h15-22,27-28,35-36,38H,3-14,23-26H2,1-2H3/t35-,36-,38-/m1/s1.
What are the key properties of [(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate?
[(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate has a molecular weight of 700.84 g/mol, XLogP of 10.75, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-6-hexoxy-2-(trifluoromethyl)oxan-3-yl] 6-(4-decoxyphenyl)-1-formyloxynaphthalene-2-carboxylate is sourced from PubChem (CID 54316402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).