[(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate

C20H28O4 — CID 54097033

IUPAC[(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate
SMILESCCC(=O)O[C@@H]1CCCC[C@H]1c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C20H28O4/c1-2-19(21)24-18-8-4-3-7-17(18)15-10-12-16(13-11-15)23-20-9-5-6-14-22-20/h10-13,17-18,20H,2-9,14H2,1H3/t17-,18+,20?/m0/s1
InChIKeyMXVNTNWZROYUFV-IVAAQHKWSA-N
MW332.44 g/mol
LogP4.57
Rot. Bonds5

About [(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate

[(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate (PubChem CID 54097033) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate
PubChem CID54097033
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate
SMILESCCC(=O)O[C@@H]1CCCC[C@H]1c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C20H28O4/c1-2-19(21)24-18-8-4-3-7-17(18)15-10-12-16(13-11-15)23-20-9-5-6-14-22-20/h10-13,17-18,20H,2-9,14H2,1H3/t17-,18+,20?/m0/s1
InChIKeyMXVNTNWZROYUFV-IVAAQHKWSA-N
XLogP4.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R)-2-[3-(oxan-2-yloxy)phenyl]cyclohexyl] acetate
CID 56986167
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
methyl (3R,4R)-4-[4-(oxan-2-yloxy)phenyl]oxane-3-carboxylate
CID 68545486
[(1S,2R)-2-[4-[ethoxy(methoxy)methoxy]phenyl]cyclohexyl] propanoate
CID 57088320
4-(oxan-2-yloxy)benzoic acid
CID 11183645
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
4-(oxan-2-yloxy)phenol
CID 11745519
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651
N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide
CID 154059457

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate?
The IUPAC name of [(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate (CID 54097033) is [(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate.
What is the SMILES notation for [(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate?
The canonical SMILES for [(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate is CCC(=O)O[C@@H]1CCCC[C@H]1c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of [(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate?
The InChIKey is MXVNTNWZROYUFV-IVAAQHKWSA-N. The full InChI is InChI=1S/C20H28O4/c1-2-19(21)24-18-8-4-3-7-17(18)15-10-12-16(13-11-15)23-20-9-5-6-14-22-20/h10-13,17-18,20H,2-9,14H2,1H3/t17-,18+,20?/m0/s1.
What are the key properties of [(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate?
[(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate has a molecular weight of 332.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[4-(oxan-2-yloxy)phenyl]cyclohexyl] propanoate is sourced from PubChem (CID 54097033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).