(Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid

C16H28O7S — CID 88643382

IUPAC(Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid
SMILESCS(=O)(=O)OC1CCCC([C@H](O)CO)C1C/C=C\CCCC(=O)O
InChIInChI=1S/C16H28O7S/c1-24(21,22)23-15-9-6-8-12(14(18)11-17)13(15)7-4-2-3-5-10-16(19)20/h2,4,12-15,17-18H,3,5-11H2,1H3,(H,19,20)/b4-2-/t12?,13?,14-,15?/m1/s1
InChIKeySSQLNWAGYSQKJX-ICPPYWBDSA-N
MW364.46 g/mol
LogP1.30
Rot. Bonds10

About (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid

(Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid (PubChem CID 88643382) has the molecular formula C16H28O7S and a molecular weight of 364.46 g/mol. Its IUPAC name is (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid
PubChem CID88643382
Molecular FormulaC16H28O7S
Molecular Weight364.46 g/mol
Exact Mass364.16
IUPAC Name(Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid
SMILESCS(=O)(=O)OC1CCCC([C@H](O)CO)C1C/C=C\CCCC(=O)O
InChIInChI=1S/C16H28O7S/c1-24(21,22)23-15-9-6-8-12(14(18)11-17)13(15)7-4-2-3-5-10-16(19)20/h2,4,12-15,17-18H,3,5-11H2,1H3,(H,19,20)/b4-2-/t12?,13?,14-,15?/m1/s1
InChIKeySSQLNWAGYSQKJX-ICPPYWBDSA-N
XLogP1.30
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]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,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88657565
(Z)-7-[(1R,2R,3S,5R)-2-[(E,3S)-3-hydroxypent-1-enyl]-3,5-bis(methylsulfonyloxy)cyclopentyl]hept-5-enoic acid
CID 134883771
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70360504
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
7-[(1S,2S,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54491700
(Z)-7-[3,5-dihydroxy-2-(1-hydroxyoctyl)cyclopentyl]hept-5-enoic acid
CID 70636407
7-[(1S,2S,3R,4R)-3-(cyclopentyloxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54355703
7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid
CID 87720001
7-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]-5-methylsulfonyloxycyclopentyl]hept-5-enoic acid
CID 173144662
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-(2-hydroxyethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677711
(Z)-7-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70590322
7-[(1R,2R,3S,4S)-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54109481

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid (CID 88643382) is (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid is CS(=O)(=O)OC1CCCC([C@H](O)CO)C1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid?
The InChIKey is SSQLNWAGYSQKJX-ICPPYWBDSA-N. The full InChI is InChI=1S/C16H28O7S/c1-24(21,22)23-15-9-6-8-12(14(18)11-17)13(15)7-4-2-3-5-10-16(19)20/h2,4,12-15,17-18H,3,5-11H2,1H3,(H,19,20)/b4-2-/t12?,13?,14-,15?/m1/s1.
What are the key properties of (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid?
(Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid has a molecular weight of 364.46 g/mol, XLogP of 1.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[2-[(1S)-1,2-dihydroxyethyl]-6-methylsulfonyloxycyclohexyl]hept-5-enoic acid is sourced from PubChem (CID 88643382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).