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

C21H28O5S — CID 54468717

IUPAC7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-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)Cc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H28O5S/c22-21(23)11-7-2-1-6-10-17-18(20-13-12-19(17)26-20)15-27(24,25)14-16-8-4-3-5-9-16/h1,3-6,8-9,17-20H,2,7,10-15H2,(H,22,23)/t17-,18+,19-,20+/m1/s1
InChIKeyXGUDUXBHLXGXSA-WCIQWLHISA-N
MW392.52 g/mol
LogP3.60
Rot. Bonds10

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

7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54468717) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54468717
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-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)Cc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H28O5S/c22-21(23)11-7-2-1-6-10-17-18(20-13-12-19(17)26-20)15-27(24,25)14-16-8-4-3-5-9-16/h1,3-6,8-9,17-20H,2,7,10-15H2,(H,22,23)/t17-,18+,19-,20+/m1/s1
InChIKeyXGUDUXBHLXGXSA-WCIQWLHISA-N
XLogP3.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.60
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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Related Compounds

7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509223
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
(Z)-7-[(1S,2R,4R)-3-[(benzylcarbamoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177409969
(Z)-7-[(1S,2S,3S,4R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70485407
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510239
(Z)-7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70488598
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54221820

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54468717) is 7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-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)Cc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is XGUDUXBHLXGXSA-WCIQWLHISA-N. The full InChI is InChI=1S/C21H28O5S/c22-21(23)11-7-2-1-6-10-17-18(20-13-12-19(17)26-20)15-27(24,25)14-16-8-4-3-5-9-16/h1,3-6,8-9,17-20H,2,7,10-15H2,(H,22,23)/t17-,18+,19-,20+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 392.52 g/mol, XLogP of 3.60, 10 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-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54468717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).