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

C21H26O6S — CID 22838463

IUPAC7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2[C@H](CC#CCCCC(=O)O)[C@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C21H26O6S/c1-15-8-10-16(11-9-15)28(24,25)26-14-18-17(19-12-13-20(18)27-19)6-4-2-3-5-7-21(22)23/h8-11,17-20H,3,5-7,12-14H2,1H3,(H,22,23)/t17-,18+,19+,20+/m0/s1
InChIKeyZMNPKFKDYBMZCD-MTQWCTHYSA-N
MW406.50 g/mol
LogP3.14
Rot. Bonds8

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

7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid (PubChem CID 22838463) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is 7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid
PubChem CID22838463
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2[C@H](CC#CCCCC(=O)O)[C@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C21H26O6S/c1-15-8-10-16(11-9-15)28(24,25)26-14-18-17(19-12-13-20(18)27-19)6-4-2-3-5-7-21(22)23/h8-11,17-20H,3,5-7,12-14H2,1H3,(H,22,23)/t17-,18+,19+,20+/m0/s1
InChIKeyZMNPKFKDYBMZCD-MTQWCTHYSA-N
XLogP3.14
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[3-[(4-Methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 20261760
[(1S,2R,3S,4R)-3-(propan-2-yloxycarbonyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl 4-methylbenzenesulfonate
CID 53683777
5-[[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 53764861
7-[(1S,2R,4S,5R,6S,7S)-7-[(4-methylphenyl)sulfonyloxymethyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 53975945
7-[(1R,2R,3S,4S)-3-[2-(benzenesulfonyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 53989913
7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
CID 54027589
7-[(1R,2R,3S,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54065124
7-[(1R,2R,3R,4S)-3-(benzenesulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54065125
7-[(1R,2R,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491698
7-[(1R,2R,3S,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491699
7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491700
7-[(1R,2R,3R,4S)-3-(6-phenylhex-3-ynylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56609855

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid?
The IUPAC name of 7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid (CID 22838463) is 7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid.
What is the SMILES notation for 7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid?
The canonical SMILES for 7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid is Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H](CC#CCCCC(=O)O)[C@H]3CC[C@H]2O3)cc1.
What is the InChIKey of 7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid?
The InChIKey is ZMNPKFKDYBMZCD-MTQWCTHYSA-N. The full InChI is InChI=1S/C21H26O6S/c1-15-8-10-16(11-9-15)28(24,25)26-14-18-17(19-12-13-20(18)27-19)6-4-2-3-5-7-21(22)23/h8-11,17-20H,3,5-7,12-14H2,1H3,(H,22,23)/t17-,18+,19+,20+/m0/s1.
What are the key properties of 7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid?
7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid has a molecular weight of 406.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-ynoic acid is sourced from PubChem (CID 22838463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).