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

C20H28O3S — CID 22827964

IUPAC7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CSc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H28O3S/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)23-19)14-24-15-8-4-3-5-9-15/h3-5,8-9,16-19H,1-2,6-7,10-14H2,(H,21,22)/t16-,17+,18-,19+/m1/s1
InChIKeyUYZUXXZQCQDSQB-HCXYKTFWSA-N
MW348.51 g/mol
LogP5.00
Rot. Bonds10

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

7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 22827964) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID22827964
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@@H]1[C@H](CSc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H28O3S/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)23-19)14-24-15-8-4-3-5-9-15/h3-5,8-9,16-19H,1-2,6-7,10-14H2,(H,21,22)/t16-,17+,18-,19+/m1/s1
InChIKeyUYZUXXZQCQDSQB-HCXYKTFWSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
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,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 22827964) is 7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is O=C(O)CCCCCC[C@@H]1[C@H](CSc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is UYZUXXZQCQDSQB-HCXYKTFWSA-N. The full InChI is InChI=1S/C20H28O3S/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)23-19)14-24-15-8-4-3-5-9-15/h3-5,8-9,16-19H,1-2,6-7,10-14H2,(H,21,22)/t16-,17+,18-,19+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 348.51 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 22827964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).