3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane

C30H62O6 — CID 22942434

IUPAC3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane
SMILESCCOC[C@H](OCC)[C@@H](OCC)[C@H](OC(C)CC)[C@@H](COC(C(C)C)C(C)C)OC(C(C)C)C(C)C
InChIInChI=1S/C30H62O6/c1-14-24(13)35-30(29(33-17-4)25(32-16-3)18-31-15-2)26(36-28(22(9)10)23(11)12)19-34-27(20(5)6)21(7)8/h20-30H,14-19H2,1-13H3/t24?,25-,26+,29+,30+/m0/s1
InChIKeySZVUPMUFQFFTEW-YWORBHRTSA-N
MW518.82 g/mol
LogP6.78
Rot. Bonds22

About 3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane

3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane (PubChem CID 22942434) has the molecular formula C30H62O6 and a molecular weight of 518.82 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane.

Molecular Properties

Compound Name3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane
PubChem CID22942434
Molecular FormulaC30H62O6
Molecular Weight518.82 g/mol
Exact Mass518.45
IUPAC Name3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane
SMILESCCOC[C@H](OCC)[C@@H](OCC)[C@H](OC(C)CC)[C@@H](COC(C(C)C)C(C)C)OC(C(C)C)C(C)C
InChIInChI=1S/C30H62O6/c1-14-24(13)35-30(29(33-17-4)25(32-16-3)18-31-15-2)26(36-28(22(9)10)23(11)12)19-34-27(20(5)6)21(7)8/h20-30H,14-19H2,1-13H3/t24?,25-,26+,29+,30+/m0/s1
InChIKeySZVUPMUFQFFTEW-YWORBHRTSA-N
XLogP6.78
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane?
The IUPAC name of 3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane (CID 22942434) is 3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane.
What is the SMILES notation for 3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane?
The canonical SMILES for 3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane is CCOC[C@H](OCC)[C@@H](OCC)[C@H](OC(C)CC)[C@@H](COC(C(C)C)C(C)C)OC(C(C)C)C(C)C.
What is the InChIKey of 3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane?
The InChIKey is SZVUPMUFQFFTEW-YWORBHRTSA-N. The full InChI is InChI=1S/C30H62O6/c1-14-24(13)35-30(29(33-17-4)25(32-16-3)18-31-15-2)26(36-28(22(9)10)23(11)12)19-34-27(20(5)6)21(7)8/h20-30H,14-19H2,1-13H3/t24?,25-,26+,29+,30+/m0/s1.
What are the key properties of 3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane?
3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane has a molecular weight of 518.82 g/mol, XLogP of 6.78, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,5S)-3-butan-2-yloxy-2-(2,4-dimethylpentan-3-yloxy)-4,5,6-triethoxyhexoxy]-2,4-dimethylpentane is sourced from PubChem (CID 22942434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).