7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C20H26O5S — CID 54065124

IUPAC7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@H](CS(=O)(=O)c2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H26O5S/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)25-19)14-26(23,24)15-8-4-3-5-9-15/h1,3-6,8-9,16-19H,2,7,10-14H2,(H,21,22)/t16-,17+,18-,19+/m1/s1
InChIKeyMCJXBOVINNZOKI-HCXYKTFWSA-N
MW378.49 g/mol
LogP3.46
Rot. Bonds9

About 7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54065124) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54065124
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@H](CS(=O)(=O)c2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H26O5S/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)25-19)14-26(23,24)15-8-4-3-5-9-15/h1,3-6,8-9,16-19H,2,7,10-14H2,(H,21,22)/t16-,17+,18-,19+/m1/s1
InChIKeyMCJXBOVINNZOKI-HCXYKTFWSA-N
XLogP3.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54065124) is 7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@H](CS(=O)(=O)c2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is MCJXBOVINNZOKI-HCXYKTFWSA-N. The full InChI is InChI=1S/C20H26O5S/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)25-19)14-26(23,24)15-8-4-3-5-9-15/h1,3-6,8-9,16-19H,2,7,10-14H2,(H,21,22)/t16-,17+,18-,19+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 378.49 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54065124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).