[3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate

C20H38O7 — CID 175829501

IUPAC[3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate
SMILESCC(C)(COC(=O)C(C)(C)CO)COC(=O)C(C)(C)C(O)CC(C)(C)CO
InChIInChI=1S/C20H38O7/c1-17(2,10-21)9-14(23)20(7,8)16(25)27-13-18(3,4)12-26-15(24)19(5,6)11-22/h14,21-23H,9-13H2,1-8H3
InChIKeyZCWIWNMFRGBDJQ-UHFFFAOYSA-N
MW390.52 g/mol
LogP1.91
Rot. Bonds11

About [3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate

[3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate (PubChem CID 175829501) has the molecular formula C20H38O7 and a molecular weight of 390.52 g/mol. Its IUPAC name is [3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate.

Molecular Properties

Compound Name[3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate
PubChem CID175829501
Molecular FormulaC20H38O7
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC Name[3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate
SMILESCC(C)(COC(=O)C(C)(C)CO)COC(=O)C(C)(C)C(O)CC(C)(C)CO
InChIInChI=1S/C20H38O7/c1-17(2,10-21)9-14(23)20(7,8)16(25)27-13-18(3,4)12-26-15(24)19(5,6)11-22/h14,21-23H,9-13H2,1-8H3
InChIKeyZCWIWNMFRGBDJQ-UHFFFAOYSA-N
XLogP1.91
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate?
The IUPAC name of [3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate (CID 175829501) is [3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate.
What is the SMILES notation for [3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate?
The canonical SMILES for [3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate is CC(C)(COC(=O)C(C)(C)CO)COC(=O)C(C)(C)C(O)CC(C)(C)CO.
What is the InChIKey of [3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate?
The InChIKey is ZCWIWNMFRGBDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7/c1-17(2,10-21)9-14(23)20(7,8)16(25)27-13-18(3,4)12-26-15(24)19(5,6)11-22/h14,21-23H,9-13H2,1-8H3.
What are the key properties of [3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate?
[3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate has a molecular weight of 390.52 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropyl] 3,6-dihydroxy-2,2,5,5-tetramethylhexanoate is sourced from PubChem (CID 175829501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).