(5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one

C12H20O3 — CID 10013418

IUPAC(5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one
SMILESC[C@H]1CC[C@@H](C(C)(C)O)[C@@]12CCC(=O)O2
InChIInChI=1S/C12H20O3/c1-8-4-5-9(11(2,3)14)12(8)7-6-10(13)15-12/h8-9,14H,4-7H2,1-3H3/t8-,9-,12+/m0/s1
InChIKeyZAPQRGWHUVELCN-HOTUBEGUSA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds1

About (5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one

(5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one (PubChem CID 10013418) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one
PubChem CID10013418
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one
SMILESC[C@H]1CC[C@@H](C(C)(C)O)[C@@]12CCC(=O)O2
InChIInChI=1S/C12H20O3/c1-8-4-5-9(11(2,3)14)12(8)7-6-10(13)15-12/h8-9,14H,4-7H2,1-3H3/t8-,9-,12+/m0/s1
InChIKeyZAPQRGWHUVELCN-HOTUBEGUSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one (CID 10013418) is (5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one is C[C@H]1CC[C@@H](C(C)(C)O)[C@@]12CCC(=O)O2.
What is the InChIKey of (5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is ZAPQRGWHUVELCN-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-4-5-9(11(2,3)14)12(8)7-6-10(13)15-12/h8-9,14H,4-7H2,1-3H3/t8-,9-,12+/m0/s1.
What are the key properties of (5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one?
(5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 10013418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).