2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid

C14H24O3S — CID 66902539

IUPAC2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1C1(C(=O)O)OCCS1
InChIInChI=1S/C14H24O3S/c1-9(2)11-5-4-10(3)8-12(11)14(13(15)16)17-6-7-18-14/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-,14?/m0/s1
InChIKeyLUWGFHMGNMGLRG-JACPFSORSA-N
MW272.41 g/mol
LogP3.24
Rot. Bonds3

About 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid

2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid (PubChem CID 66902539) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid
PubChem CID66902539
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Name2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1C1(C(=O)O)OCCS1
InChIInChI=1S/C14H24O3S/c1-9(2)11-5-4-10(3)8-12(11)14(13(15)16)17-6-7-18-14/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-,14?/m0/s1
InChIKeyLUWGFHMGNMGLRG-JACPFSORSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid with MolForge

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Related Compounds

2-[2-(5-methyl-2-propan-2-ylcyclohexyl)acetyl]oxy-1,3-oxathiolane-2-carboxylic acid
CID 22619954
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
2-[(4S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-dioxolan-4-yl]ethanol
CID 86318673
2-(5-methyl-2-propan-2-ylcyclohexyl)-5-oxooxolane-2-carboxamide
CID 173101252
2,2,5-trimethyl-5-(5-methyl-2-propan-2-ylcyclohexyl)cyclopentan-1-one
CID 23154684
2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
CID 57350907
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid
CID 22468078
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
(2R)-2-hydroxy-4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylate
CID 91871166
4-methyl-2-[3-(5-methyl-2-propan-2-ylcyclohexyl)buta-1,3-dien-2-yl]-1-propan-2-ylcyclohexane
CID 54004505

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid?
The IUPAC name of 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid (CID 66902539) is 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid?
The canonical SMILES for 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid is CC(C)[C@H]1CC[C@H](C)C[C@@H]1C1(C(=O)O)OCCS1.
What is the InChIKey of 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid?
The InChIKey is LUWGFHMGNMGLRG-JACPFSORSA-N. The full InChI is InChI=1S/C14H24O3S/c1-9(2)11-5-4-10(3)8-12(11)14(13(15)16)17-6-7-18-14/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-,14?/m0/s1.
What are the key properties of 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid?
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid has a molecular weight of 272.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid is sourced from PubChem (CID 66902539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).