(2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one

C15H24O4 — CID 101413132

IUPAC(2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one
SMILESCC1=C[C@H](O)[C@]2(CC1=O)O[C@H](C(C)(C)O)CC[C@H]2C
InChIInChI=1S/C15H24O4/c1-9-7-12(17)15(8-11(9)16)10(2)5-6-13(19-15)14(3,4)18/h7,10,12-13,17-18H,5-6,8H2,1-4H3/t10-,12+,13+,15-/m1/s1
InChIKeyRKRAOWOJOXTRHS-GVUJHPQVSA-N
MW268.35 g/mol
LogP1.59
Rot. Bonds1

About (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one

(2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one (PubChem CID 101413132) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one.

Molecular Properties

Compound Name(2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one
PubChem CID101413132
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one
SMILESCC1=C[C@H](O)[C@]2(CC1=O)O[C@H](C(C)(C)O)CC[C@H]2C
InChIInChI=1S/C15H24O4/c1-9-7-12(17)15(8-11(9)16)10(2)5-6-13(19-15)14(3,4)18/h7,10,12-13,17-18H,5-6,8H2,1-4H3/t10-,12+,13+,15-/m1/s1
InChIKeyRKRAOWOJOXTRHS-GVUJHPQVSA-N
XLogP1.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one?
The IUPAC name of (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one (CID 101413132) is (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one.
What is the SMILES notation for (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one?
The canonical SMILES for (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one is CC1=C[C@H](O)[C@]2(CC1=O)O[C@H](C(C)(C)O)CC[C@H]2C.
What is the InChIKey of (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one?
The InChIKey is RKRAOWOJOXTRHS-GVUJHPQVSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-7-12(17)15(8-11(9)16)10(2)5-6-13(19-15)14(3,4)18/h7,10,12-13,17-18H,5-6,8H2,1-4H3/t10-,12+,13+,15-/m1/s1.
What are the key properties of (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one?
(2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one has a molecular weight of 268.35 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R,11S)-11-hydroxy-2-(2-hydroxypropan-2-yl)-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-8-one is sourced from PubChem (CID 101413132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).