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

C15H24O4S — CID 54220340

IUPAC7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCS(=O)C[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C15H24O4S/c1-20(18)10-12-11(13-8-9-14(12)19-13)6-4-2-3-5-7-15(16)17/h2,4,11-14H,3,5-10H2,1H3,(H,16,17)/t11-,12+,13-,14+,20?/m1/s1
InChIKeyQCDIXNAHXUFAOJ-ACZNIGLYSA-N
MW300.42 g/mol
LogP2.36
Rot. Bonds8

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

7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54220340) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54220340
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCS(=O)C[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C15H24O4S/c1-20(18)10-12-11(13-8-9-14(12)19-13)6-4-2-3-5-7-15(16)17/h2,4,11-14H,3,5-10H2,1H3,(H,16,17)/t11-,12+,13-,14+,20?/m1/s1
InChIKeyQCDIXNAHXUFAOJ-ACZNIGLYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[(1R,2R,3S,4S)-3-(cyclopentylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510167
(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-(octylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510676
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411400
(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54300020
(Z)-7-[(1S,2S,3R,4R)-3-(5-oxopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88784325
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(Z)-7-[(1R,2R,3S,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70490463

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54220340) is 7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CS(=O)C[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is QCDIXNAHXUFAOJ-ACZNIGLYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-20(18)10-12-11(13-8-9-14(12)19-13)6-4-2-3-5-7-15(16)17/h2,4,11-14H,3,5-10H2,1H3,(H,16,17)/t11-,12+,13-,14+,20?/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 300.42 g/mol, XLogP of 2.36, 8 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-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54220340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).