methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate

C18H32O3S — CID 14008113

IUPACmethyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate
SMILESCCCCCC[C@@H]1CO[C@@H](C2CCC(C(=O)OC)CC2)SC1
InChIInChI=1S/C18H32O3S/c1-3-4-5-6-7-14-12-21-18(22-13-14)16-10-8-15(9-11-16)17(19)20-2/h14-16,18H,3-13H2,1-2H3/t14-,15?,16?,18-/m1/s1
InChIKeyGXNPSJIJTNAHEE-YHOLWWCESA-N
MW328.52 g/mol
LogP4.64
Rot. Bonds7

About methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate

methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate (PubChem CID 14008113) has the molecular formula C18H32O3S and a molecular weight of 328.52 g/mol. Its IUPAC name is methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate
PubChem CID14008113
Molecular FormulaC18H32O3S
Molecular Weight328.52 g/mol
Exact Mass328.21
IUPAC Namemethyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate
SMILESCCCCCC[C@@H]1CO[C@@H](C2CCC(C(=O)OC)CC2)SC1
InChIInChI=1S/C18H32O3S/c1-3-4-5-6-7-14-12-21-18(22-13-14)16-10-8-15(9-11-16)17(19)20-2/h14-16,18H,3-13H2,1-2H3/t14-,15?,16?,18-/m1/s1
InChIKeyGXNPSJIJTNAHEE-YHOLWWCESA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate (CID 14008113) is methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate is CCCCCC[C@@H]1CO[C@@H](C2CCC(C(=O)OC)CC2)SC1.
What is the InChIKey of methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate?
The InChIKey is GXNPSJIJTNAHEE-YHOLWWCESA-N. The full InChI is InChI=1S/C18H32O3S/c1-3-4-5-6-7-14-12-21-18(22-13-14)16-10-8-15(9-11-16)17(19)20-2/h14-16,18H,3-13H2,1-2H3/t14-,15?,16?,18-/m1/s1.
What are the key properties of methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate?
methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate has a molecular weight of 328.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,5R)-5-hexyl-1,3-oxathian-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 14008113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).