[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate

C19H32O6 — CID 46703151

IUPAC[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate
SMILESCCC(=O)[C@@H](C)[C@H]1OC(OC(=O)C(C)(C)C)[C@@H](C)C2(OCCO2)[C@H]1C
InChIInChI=1S/C19H32O6/c1-8-14(20)11(2)15-12(3)19(22-9-10-23-19)13(4)16(24-15)25-17(21)18(5,6)7/h11-13,15-16H,8-10H2,1-7H3/t11-,12+,13-,15-,16?/m1/s1
InChIKeyOWRRCHUCBZZVAU-FETWPZQLSA-N
MW356.46 g/mol
LogP2.93
Rot. Bonds4

About [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate

[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate (PubChem CID 46703151) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate
PubChem CID46703151
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate
SMILESCCC(=O)[C@@H](C)[C@H]1OC(OC(=O)C(C)(C)C)[C@@H](C)C2(OCCO2)[C@H]1C
InChIInChI=1S/C19H32O6/c1-8-14(20)11(2)15-12(3)19(22-9-10-23-19)13(4)16(24-15)25-17(21)18(5,6)7/h11-13,15-16H,8-10H2,1-7H3/t11-,12+,13-,15-,16?/m1/s1
InChIKeyOWRRCHUCBZZVAU-FETWPZQLSA-N
XLogP2.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate (CID 46703151) is [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate is CCC(=O)[C@@H](C)[C@H]1OC(OC(=O)C(C)(C)C)[C@@H](C)C2(OCCO2)[C@H]1C.
What is the InChIKey of [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate?
The InChIKey is OWRRCHUCBZZVAU-FETWPZQLSA-N. The full InChI is InChI=1S/C19H32O6/c1-8-14(20)11(2)15-12(3)19(22-9-10-23-19)13(4)16(24-15)25-17(21)18(5,6)7/h11-13,15-16H,8-10H2,1-7H3/t11-,12+,13-,15-,16?/m1/s1.
What are the key properties of [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate?
[(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate has a molecular weight of 356.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9R,10S)-6,10-dimethyl-9-[(2S)-3-oxopentan-2-yl]-1,4,8-trioxaspiro[4.5]decan-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 46703151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).