7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid

C29H38O5 — CID 18598922

IUPAC7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1cccc(CC[C@H]2[C@@H](CCOc3ccccc3)[C@H]3CC[C@@H]2O3)c1
InChIInChI=1S/C29H38O5/c30-29(31)13-6-1-2-7-19-32-24-12-8-9-22(21-24)14-15-25-26(28-17-16-27(25)34-28)18-20-33-23-10-4-3-5-11-23/h3-5,8-12,21,25-28H,1-2,6-7,13-20H2,(H,30,31)/t25-,26+,27-,28+/m0/s1
InChIKeyHTVYFQYEFJEPNZ-ZVBOOHQUSA-N
MW466.62 g/mol
LogP6.30
Rot. Bonds15

About 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid

7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid (PubChem CID 18598922) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
PubChem CID18598922
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1cccc(CC[C@H]2[C@@H](CCOc3ccccc3)[C@H]3CC[C@@H]2O3)c1
InChIInChI=1S/C29H38O5/c30-29(31)13-6-1-2-7-19-32-24-12-8-9-22(21-24)14-15-25-26(28-17-16-27(25)34-28)18-20-33-23-10-4-3-5-11-23/h3-5,8-12,21,25-28H,1-2,6-7,13-20H2,(H,30,31)/t25-,26+,27-,28+/m0/s1
InChIKeyHTVYFQYEFJEPNZ-ZVBOOHQUSA-N
XLogP6.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid with MolForge

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Related Compounds

2-[3-[2-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
CID 18598931
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
2-[3-[[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598920
2-[3-[2-[(1S,2S,3S,4R)-3-(prop-2-enoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]acetic acid
CID 18598924
9-phenoxynonanoic acid
CID 15887638
2-[3-[[(1S,2S,3R,4R)-3-(3-hexoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]acetic acid
CID 18598925
5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
CID 164592889
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169
7-[(3R,4S)-4-(2-phenoxyethyl)oxolan-3-yl]heptanoic acid
CID 70399750
7-[(1S,2R,3S,4R)-3-[[2-(2-phenylacetyl)hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54564240
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid?
The IUPAC name of 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid (CID 18598922) is 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid.
What is the SMILES notation for 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid?
The canonical SMILES for 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid is O=C(O)CCCCCCOc1cccc(CC[C@H]2[C@@H](CCOc3ccccc3)[C@H]3CC[C@@H]2O3)c1.
What is the InChIKey of 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid?
The InChIKey is HTVYFQYEFJEPNZ-ZVBOOHQUSA-N. The full InChI is InChI=1S/C29H38O5/c30-29(31)13-6-1-2-7-19-32-24-12-8-9-22(21-24)14-15-25-26(28-17-16-27(25)34-28)18-20-33-23-10-4-3-5-11-23/h3-5,8-12,21,25-28H,1-2,6-7,13-20H2,(H,30,31)/t25-,26+,27-,28+/m0/s1.
What are the key properties of 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid?
7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid has a molecular weight of 466.62 g/mol, XLogP of 6.30, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid is sourced from PubChem (CID 18598922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).