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

C16H28O4S — CID 18604128

IUPAC7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CSCCO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H28O4S/c17-9-10-21-11-13-12(14-7-8-15(13)20-14)5-3-1-2-4-6-16(18)19/h12-15,17H,1-11H2,(H,18,19)/t12-,13+,14-,15+/m1/s1
InChIKeyVJZZTZGIHLEGLO-BARDWOONSA-N
MW316.46 g/mol
LogP2.93
Rot. Bonds11

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

7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 18604128) has the molecular formula C16H28O4S and a molecular weight of 316.46 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID18604128
Molecular FormulaC16H28O4S
Molecular Weight316.46 g/mol
Exact Mass316.17
IUPAC Name7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CSCCO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H28O4S/c17-9-10-21-11-13-12(14-7-8-15(13)20-14)5-3-1-2-4-6-16(18)19/h12-15,17H,1-11H2,(H,18,19)/t12-,13+,14-,15+/m1/s1
InChIKeyVJZZTZGIHLEGLO-BARDWOONSA-N
XLogP2.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 18604128) is 7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@H](CSCCO)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is VJZZTZGIHLEGLO-BARDWOONSA-N. The full InChI is InChI=1S/C16H28O4S/c17-9-10-21-11-13-12(14-7-8-15(13)20-14)5-3-1-2-4-6-16(18)19/h12-15,17H,1-11H2,(H,18,19)/t12-,13+,14-,15+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 316.46 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 18604128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).