[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate

C21H33NO9 — CID 102152674

IUPAC[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC2CCCCC2)O[C@H](C(=O)NC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C21H33NO9/c1-11(2)22-20(26)18-16(27-12(3)23)17(28-13(4)24)19(29-14(5)25)21(31-18)30-15-9-7-6-8-10-15/h11,15-19,21H,6-10H2,1-5H3,(H,22,26)/t16-,17-,18-,19+,21-/m0/s1
InChIKeySBZQRHVIZQIYHP-HZKQSDJQSA-N
MW443.49 g/mol
LogP1.38
Rot. Bonds7

About [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate (PubChem CID 102152674) has the molecular formula C21H33NO9 and a molecular weight of 443.49 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate
PubChem CID102152674
Molecular FormulaC21H33NO9
Molecular Weight443.49 g/mol
Exact Mass443.22
IUPAC Name[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC2CCCCC2)O[C@H](C(=O)NC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C21H33NO9/c1-11(2)22-20(26)18-16(27-12(3)23)17(28-13(4)24)19(29-14(5)25)21(31-18)30-15-9-7-6-8-10-15/h11,15-19,21H,6-10H2,1-5H3,(H,22,26)/t16-,17-,18-,19+,21-/m0/s1
InChIKeySBZQRHVIZQIYHP-HZKQSDJQSA-N
XLogP1.38
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate (CID 102152674) is [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC2CCCCC2)O[C@H](C(=O)NC(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate?
The InChIKey is SBZQRHVIZQIYHP-HZKQSDJQSA-N. The full InChI is InChI=1S/C21H33NO9/c1-11(2)22-20(26)18-16(27-12(3)23)17(28-13(4)24)19(29-14(5)25)21(31-18)30-15-9-7-6-8-10-15/h11,15-19,21H,6-10H2,1-5H3,(H,22,26)/t16-,17-,18-,19+,21-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate has a molecular weight of 443.49 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-cyclohexyloxy-6-(propan-2-ylcarbamoyl)oxan-4-yl] acetate is sourced from PubChem (CID 102152674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).