[(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate

C22H39NO4 — CID 102148298

IUPAC[(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)N[C@@H]1C[C@H](C(C)(C)C)O[C@H](C[C@@H](OC(C)=O)C2CCCCC2)[C@H]1C
InChIInChI=1S/C22H39NO4/c1-14-18(23-15(2)24)12-21(22(4,5)6)27-19(14)13-20(26-16(3)25)17-10-8-7-9-11-17/h14,17-21H,7-13H2,1-6H3,(H,23,24)/t14-,18+,19+,20+,21+/m0/s1
InChIKeyNRVYTAOMLQJTPA-DWEVHWGBSA-N
MW381.56 g/mol
LogP4.23
Rot. Bonds5

About [(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate

[(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate (PubChem CID 102148298) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is [(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate
PubChem CID102148298
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name[(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)N[C@@H]1C[C@H](C(C)(C)C)O[C@H](C[C@@H](OC(C)=O)C2CCCCC2)[C@H]1C
InChIInChI=1S/C22H39NO4/c1-14-18(23-15(2)24)12-21(22(4,5)6)27-19(14)13-20(26-16(3)25)17-10-8-7-9-11-17/h14,17-21H,7-13H2,1-6H3,(H,23,24)/t14-,18+,19+,20+,21+/m0/s1
InChIKeyNRVYTAOMLQJTPA-DWEVHWGBSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate?
The IUPAC name of [(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate (CID 102148298) is [(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate is CC(=O)N[C@@H]1C[C@H](C(C)(C)C)O[C@H](C[C@@H](OC(C)=O)C2CCCCC2)[C@H]1C.
What is the InChIKey of [(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate?
The InChIKey is NRVYTAOMLQJTPA-DWEVHWGBSA-N. The full InChI is InChI=1S/C22H39NO4/c1-14-18(23-15(2)24)12-21(22(4,5)6)27-19(14)13-20(26-16(3)25)17-10-8-7-9-11-17/h14,17-21H,7-13H2,1-6H3,(H,23,24)/t14-,18+,19+,20+,21+/m0/s1.
What are the key properties of [(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate?
[(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate has a molecular weight of 381.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2R,3S,4R,6R)-4-acetamido-6-tert-butyl-3-methyloxan-2-yl]-1-cyclohexylethyl] acetate is sourced from PubChem (CID 102148298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).