(Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C26H42O5S — CID 70482036

IUPAC(Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCC(=CCCC1CCCCC1)CS(=O)(=O)C[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C26H42O5S/c1-20(10-9-13-21-11-5-4-6-12-21)18-32(29,30)19-23-22(24-16-17-25(23)31-24)14-7-2-3-8-15-26(27)28/h2,7,10,21-25H,3-6,8-9,11-19H2,1H3,(H,27,28)/b7-2-,20-10?/t22-,23+,24-,25+/m1/s1
InChIKeyMYYIPRHTGCDBJF-WWMDLDHVSA-N
MW466.68 g/mol
LogP5.70
Rot. Bonds13

About (Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70482036) has the molecular formula C26H42O5S and a molecular weight of 466.68 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70482036
Molecular FormulaC26H42O5S
Molecular Weight466.68 g/mol
Exact Mass466.28
IUPAC Name(Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCC(=CCCC1CCCCC1)CS(=O)(=O)C[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C26H42O5S/c1-20(10-9-13-21-11-5-4-6-12-21)18-32(29,30)19-23-22(24-16-17-25(23)31-24)14-7-2-3-8-15-26(27)28/h2,7,10,21-25H,3-6,8-9,11-19H2,1H3,(H,27,28)/b7-2-,20-10?/t22-,23+,24-,25+/m1/s1
InChIKeyMYYIPRHTGCDBJF-WWMDLDHVSA-N
XLogP5.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 55.70
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'}

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

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Related Compounds

7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54468717
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
7-[(1S,2S,3R,4R)-3-[4-(8-cyclohexyloct-5-ynoxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54279303
(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-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809
(Z)-7-[(1R,2R,3S,4S)-3-(2-hex-3-enylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482793
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
7-[3-[2-cyclohexylethyl(sulfino)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57082463
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
(Z)-7-[(1S,2S,3R,4R)-3-(5-oxopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88784325
7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54220340

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70482036) is (Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CC(=CCCC1CCCCC1)CS(=O)(=O)C[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is MYYIPRHTGCDBJF-WWMDLDHVSA-N. The full InChI is InChI=1S/C26H42O5S/c1-20(10-9-13-21-11-5-4-6-12-21)18-32(29,30)19-23-22(24-16-17-25(23)31-24)14-7-2-3-8-15-26(27)28/h2,7,10,21-25H,3-6,8-9,11-19H2,1H3,(H,27,28)/b7-2-,20-10?/t22-,23+,24-,25+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 466.68 g/mol, XLogP of 5.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,4S)-3-[(5-cyclohexyl-2-methylpent-2-enyl)sulfonylmethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70482036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).