(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C15H24O5S — CID 88657565

IUPAC(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCS(=O)(=O)O[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C15H24O5S/c1-21(18,19)20-15-12-9-8-11(10-12)13(15)6-4-2-3-5-7-14(16)17/h2,4,11-13,15H,3,5-10H2,1H3,(H,16,17)/b4-2-/t11-,12+,13-,15-/m1/s1
InChIKeyQWUQMZRXGTYHHU-RNNGARQJSA-N
MW316.42 g/mol
LogP2.58
Rot. Bonds8

About (Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 88657565) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID88657565
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESCS(=O)(=O)O[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C15H24O5S/c1-21(18,19)20-15-12-9-8-11(10-12)13(15)6-4-2-3-5-7-14(16)17/h2,4,11-13,15H,3,5-10H2,1H3,(H,16,17)/b4-2-/t11-,12+,13-,15-/m1/s1
InChIKeyQWUQMZRXGTYHHU-RNNGARQJSA-N
XLogP2.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.58
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
7-[(1S,2S,3R,4R)-3-(cyclopentyloxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54355703
(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70360504
(Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428411
(Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid
CID 88643382
(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid
CID 134883771
(Z)-7-[(1S,2S,3R,4R)-3-[[(2-acetamidoacetyl)amino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70408641
7-[(1S,2S,3R,4R)-3-cyclohexylsulfanyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54271035
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
(Z)-7-(2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 70511264

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 88657565) is (Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is CS(=O)(=O)O[C@@H]1[C@H]2CC[C@H](C2)[C@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is QWUQMZRXGTYHHU-RNNGARQJSA-N. The full InChI is InChI=1S/C15H24O5S/c1-21(18,19)20-15-12-9-8-11(10-12)13(15)6-4-2-3-5-7-14(16)17/h2,4,11-13,15H,3,5-10H2,1H3,(H,16,17)/b4-2-/t11-,12+,13-,15-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 316.42 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 88657565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).