[(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate

C21H35NO9 — CID 118362431

IUPAC[(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate
SMILESCC(=O)N[C@@H](C)[C@H](OC1CCCCC1)OC(COC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C21H35NO9/c1-13(22-14(2)23)21(30-18-9-7-6-8-10-18)31-20(12-28-16(4)25)19(29-17(5)26)11-27-15(3)24/h13,18-21H,6-12H2,1-5H3,(H,22,23)/t13-,19+,20?,21+/m0/s1
InChIKeyNFXCVORNQITGDZ-MKGAXTOOSA-N
MW445.51 g/mol
LogP1.63
Rot. Bonds12

About [(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate

[(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate (PubChem CID 118362431) has the molecular formula C21H35NO9 and a molecular weight of 445.51 g/mol. Its IUPAC name is [(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate.

Molecular Properties

Compound Name[(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate
PubChem CID118362431
Molecular FormulaC21H35NO9
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Name[(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate
SMILESCC(=O)N[C@@H](C)[C@H](OC1CCCCC1)OC(COC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C21H35NO9/c1-13(22-14(2)23)21(30-18-9-7-6-8-10-18)31-20(12-28-16(4)25)19(29-17(5)26)11-27-15(3)24/h13,18-21H,6-12H2,1-5H3,(H,22,23)/t13-,19+,20?,21+/m0/s1
InChIKeyNFXCVORNQITGDZ-MKGAXTOOSA-N
XLogP1.63
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate?
The IUPAC name of [(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate (CID 118362431) is [(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate.
What is the SMILES notation for [(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate?
The canonical SMILES for [(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate is CC(=O)N[C@@H](C)[C@H](OC1CCCCC1)OC(COC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate?
The InChIKey is NFXCVORNQITGDZ-MKGAXTOOSA-N. The full InChI is InChI=1S/C21H35NO9/c1-13(22-14(2)23)21(30-18-9-7-6-8-10-18)31-20(12-28-16(4)25)19(29-17(5)26)11-27-15(3)24/h13,18-21H,6-12H2,1-5H3,(H,22,23)/t13-,19+,20?,21+/m0/s1.
What are the key properties of [(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate?
[(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate has a molecular weight of 445.51 g/mol, XLogP of 1.63, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[(1R,2S)-2-acetamido-1-cyclohexyloxypropoxy]-3,4-diacetyloxybutyl] acetate is sourced from PubChem (CID 118362431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).