(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid

C20H32O3S — CID 70433900

IUPAC(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1CSC[C@@H]1/C=C/C(O)C1CCCCC1
InChIInChI=1S/C20H32O3S/c21-19(16-8-5-3-6-9-16)13-12-18-15-24-14-17(18)10-4-1-2-7-11-20(22)23/h1,4,12-13,16-19,21H,2-3,5-11,14-15H2,(H,22,23)/b4-1-,13-12+/t17-,18-,19?/m0/s1
InChIKeyBAKRZAICAHYYMG-BQUVGPNUSA-N
MW352.54 g/mol
LogP4.66
Rot. Bonds9

About (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid

(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid (PubChem CID 70433900) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
PubChem CID70433900
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Name(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1CSC[C@@H]1/C=C/C(O)C1CCCCC1
InChIInChI=1S/C20H32O3S/c21-19(16-8-5-3-6-9-16)13-12-18-15-24-14-17(18)10-4-1-2-7-11-20(22)23/h1,4,12-13,16-19,21H,2-3,5-11,14-15H2,(H,22,23)/b4-1-,13-12+/t17-,18-,19?/m0/s1
InChIKeyBAKRZAICAHYYMG-BQUVGPNUSA-N
XLogP4.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54065316
7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
CID 57320198
(E)-7-[2-[(1E,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 22093416
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 59892273
(Z)-7-[(2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid;methane
CID 158178848
(E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid
CID 88641090
(Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857381
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71449046
(Z)-7-[(1R,2R,3R,4S)-3-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479880
7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
CID 54421378
7-[(3R,4R)-4-(pent-2-enoxymethyl)thiolan-3-yl]hept-5-enoic acid
CID 70400064

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid (CID 70433900) is (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1CSC[C@@H]1/C=C/C(O)C1CCCCC1.
What is the InChIKey of (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid?
The InChIKey is BAKRZAICAHYYMG-BQUVGPNUSA-N. The full InChI is InChI=1S/C20H32O3S/c21-19(16-8-5-3-6-9-16)13-12-18-15-24-14-17(18)10-4-1-2-7-11-20(22)23/h1,4,12-13,16-19,21H,2-3,5-11,14-15H2,(H,22,23)/b4-1-,13-12+/t17-,18-,19?/m0/s1.
What are the key properties of (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid?
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid has a molecular weight of 352.54 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 70433900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).