(2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one

C17H28O4 — CID 10780280

IUPAC(2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
SMILESCC(C)C1CC[C@@H](C)[C@@]2(C1)OC(=O)C[C@H]([C@@H]1CCCO1)O2
InChIInChI=1S/C17H28O4/c1-11(2)13-7-6-12(3)17(10-13)20-15(9-16(18)21-17)14-5-4-8-19-14/h11-15H,4-10H2,1-3H3/t12-,13?,14+,15-,17-/m1/s1
InChIKeyVCIFGPIQSNAVHR-YYVZMHJZSA-N
MW296.41 g/mol
LogP3.29
Rot. Bonds2

About (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one

(2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one (PubChem CID 10780280) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Name(2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
PubChem CID10780280
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
SMILESCC(C)C1CC[C@@H](C)[C@@]2(C1)OC(=O)C[C@H]([C@@H]1CCCO1)O2
InChIInChI=1S/C17H28O4/c1-11(2)13-7-6-12(3)17(10-13)20-15(9-16(18)21-17)14-5-4-8-19-14/h11-15H,4-10H2,1-3H3/t12-,13?,14+,15-,17-/m1/s1
InChIKeyVCIFGPIQSNAVHR-YYVZMHJZSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one with MolForge

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Related Compounds

Descinnanoylphyllanthocindiol
CID 125534
dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
CID 67511086
Dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate
CID 67511089
(4S,6R,8R,11S)-4-(1,3-dioxolan-2-yl)-4,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-2-one
CID 21591026
(2S,6S,8R,11S)-2-(1,3-dioxolan-2-yl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 23244058
(6R,8S,9S,12R)-12-methyl-9-propan-2-yl-1,4,7,14-tetraoxatrispiro[4.0.1.58.36.35]nonadecan-15-one
CID 23244061
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
(3aS,6R,7aR)-6-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2,3a-trimethyl-4,6,7,7a-tetrahydro-1,3-benzodioxol-5-one
CID 134864307
(5-methyl-2-propan-2-ylcyclohexyl) (1S,2S,6S,7R)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecane-10-carboxylate
CID 134917555
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
(1r,2r)-2-((r)-8-Oxo-1,4,7-trioxaspiro[4.5]decan-9-yl)-cyclohexyl acetate
CID 138757017

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one?
The IUPAC name of (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one (CID 10780280) is (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one.
What is the SMILES notation for (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one?
The canonical SMILES for (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one is CC(C)C1CC[C@@H](C)[C@@]2(C1)OC(=O)C[C@H]([C@@H]1CCCO1)O2.
What is the InChIKey of (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one?
The InChIKey is VCIFGPIQSNAVHR-YYVZMHJZSA-N. The full InChI is InChI=1S/C17H28O4/c1-11(2)13-7-6-12(3)17(10-13)20-15(9-16(18)21-17)14-5-4-8-19-14/h11-15H,4-10H2,1-3H3/t12-,13?,14+,15-,17-/m1/s1.
What are the key properties of (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one?
(2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one has a molecular weight of 296.41 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8R,11R)-11-methyl-2-[(2S)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one is sourced from PubChem (CID 10780280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).