7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid

C21H38O4 — CID 71295770

IUPAC7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid
SMILESCCCCC[C@H](O)CC[C@H]1[C@H]2CO[C@H](C2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H38O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h16-20,22H,2-15H2,1H3,(H,23,24)/t16-,17+,18+,19-,20-/m1/s1
InChIKeyCLYISXHRQDTJTI-LCWAXJCOSA-N
MW354.53 g/mol
LogP4.78
Rot. Bonds14

About 7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid

7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid (PubChem CID 71295770) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid
PubChem CID71295770
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid
SMILESCCCCC[C@H](O)CC[C@H]1[C@H]2CO[C@H](C2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H38O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h16-20,22H,2-15H2,1H3,(H,23,24)/t16-,17+,18+,19-,20-/m1/s1
InChIKeyCLYISXHRQDTJTI-LCWAXJCOSA-N
XLogP4.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid?
The IUPAC name of 7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid (CID 71295770) is 7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid is CCCCC[C@H](O)CC[C@H]1[C@H]2CO[C@H](C2)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid?
The InChIKey is CLYISXHRQDTJTI-LCWAXJCOSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h16-20,22H,2-15H2,1H3,(H,23,24)/t16-,17+,18+,19-,20-/m1/s1.
What are the key properties of 7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid?
7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid has a molecular weight of 354.53 g/mol, XLogP of 4.78, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,4S,5S,6R)-5-[(3S)-3-hydroxyoctyl]-2-oxabicyclo[2.2.1]heptan-6-yl]heptanoic acid is sourced from PubChem (CID 71295770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).