7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid

C18H32O3S — CID 54272114

IUPAC7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1CSC[C@H]1COC1CCCCC1
InChIInChI=1S/C18H32O3S/c19-18(20)11-7-2-1-4-8-15-13-22-14-16(15)12-21-17-9-5-3-6-10-17/h15-17H,1-14H2,(H,19,20)/t15-,16+/m0/s1
InChIKeyRKWPQLSGRCLDMI-JKSUJKDBSA-N
MW328.52 g/mol
LogP4.74
Rot. Bonds10

About 7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid

7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid (PubChem CID 54272114) has the molecular formula C18H32O3S and a molecular weight of 328.52 g/mol. Its IUPAC name is 7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid
PubChem CID54272114
Molecular FormulaC18H32O3S
Molecular Weight328.52 g/mol
Exact Mass328.21
IUPAC Name7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1CSC[C@H]1COC1CCCCC1
InChIInChI=1S/C18H32O3S/c19-18(20)11-7-2-1-4-8-15-13-22-14-16(15)12-21-17-9-5-3-6-10-17/h15-17H,1-14H2,(H,19,20)/t15-,16+/m0/s1
InChIKeyRKWPQLSGRCLDMI-JKSUJKDBSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-Thiaprostanoic acid
CID 3082944
ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 13461155
ethyl 2-[(1S,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 134937583
ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate
CID 138976193
ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate
CID 18595121
ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate
CID 18595122
7-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]heptanoic acid
CID 18599377
5-[[(1S,2S,3R,4R)-3-(4-oxobutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]pentanoic acid
CID 18599967
7-[(1R,2R,3S,4S)-3-[2-(3-pentylsulfanylpropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 18600551
7-[(1R,2R,3S,4S)-3-[2-(2-hydroxyethylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 18604126
7-[(1R,2R,3S,4S)-3-[2-(5-hydroxyheptylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 18604127
7-[(1R,2R,3S,4S)-3-(2-hydroxyethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 18604128

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid?
The IUPAC name of 7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid (CID 54272114) is 7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid?
The canonical SMILES for 7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid is O=C(O)CCCCCC[C@H]1CSC[C@H]1COC1CCCCC1.
What is the InChIKey of 7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid?
The InChIKey is RKWPQLSGRCLDMI-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H32O3S/c19-18(20)11-7-2-1-4-8-15-13-22-14-16(15)12-21-17-9-5-3-6-10-17/h15-17H,1-14H2,(H,19,20)/t15-,16+/m0/s1.
What are the key properties of 7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid?
7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid has a molecular weight of 328.52 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid is sourced from PubChem (CID 54272114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).