[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate

C21H38O6 — CID 10620195

IUPAC[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H]2OC(C)(C)OC[C@@H]2C)[C@H]1C
InChIInChI=1S/C21H38O6/c1-12(10-23-16(5)22)17-14(3)19(27-21(8,9)26-17)15(4)18-13(2)11-24-20(6,7)25-18/h12-15,17-19H,10-11H2,1-9H3/t12-,13+,14+,15-,17-,18+,19+/m1/s1
InChIKeyVQGVJIWGTGWQQA-KUPDVBAFSA-N
MW386.53 g/mol
LogP3.77
Rot. Bonds5

About [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate

[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate (PubChem CID 10620195) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate
PubChem CID10620195
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H]2OC(C)(C)OC[C@@H]2C)[C@H]1C
InChIInChI=1S/C21H38O6/c1-12(10-23-16(5)22)17-14(3)19(27-21(8,9)26-17)15(4)18-13(2)11-24-20(6,7)25-18/h12-15,17-19H,10-11H2,1-9H3/t12-,13+,14+,15-,17-,18+,19+/m1/s1
InChIKeyVQGVJIWGTGWQQA-KUPDVBAFSA-N
XLogP3.77
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate?
The IUPAC name of [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate (CID 10620195) is [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate.
What is the SMILES notation for [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate?
The canonical SMILES for [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate is CC(=O)OC[C@@H](C)[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H]2OC(C)(C)OC[C@@H]2C)[C@H]1C.
What is the InChIKey of [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate?
The InChIKey is VQGVJIWGTGWQQA-KUPDVBAFSA-N. The full InChI is InChI=1S/C21H38O6/c1-12(10-23-16(5)22)17-14(3)19(27-21(8,9)26-17)15(4)18-13(2)11-24-20(6,7)25-18/h12-15,17-19H,10-11H2,1-9H3/t12-,13+,14+,15-,17-,18+,19+/m1/s1.
What are the key properties of [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate?
[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate has a molecular weight of 386.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate is sourced from PubChem (CID 10620195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).