methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

C17H28O5 — CID 23253311

IUPACmethyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
SMILESCC[C@H]1O[C@@]2(CCC1=O)O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)CC2C
InChIInChI=1S/C17H28O5/c1-6-14-13(18)7-8-17(21-14)11(3)9-10(2)15(22-17)12(4)16(19)20-5/h10-12,14-15H,6-9H2,1-5H3/t10-,11?,12+,14+,15-,17-/m0/s1
InChIKeyBCYAGWAMIFSJLL-ZVXALLINSA-N
MW312.41 g/mol
LogP2.71
Rot. Bonds3

About methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (PubChem CID 23253311) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
PubChem CID23253311
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
SMILESCC[C@H]1O[C@@]2(CCC1=O)O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)CC2C
InChIInChI=1S/C17H28O5/c1-6-14-13(18)7-8-17(21-14)11(3)9-10(2)15(22-17)12(4)16(19)20-5/h10-12,14-15H,6-9H2,1-5H3/t10-,11?,12+,14+,15-,17-/m0/s1
InChIKeyBCYAGWAMIFSJLL-ZVXALLINSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[(2S,3S,5S,6S,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
CID 23253326
methyl (2R)-2-[(2S,3S,5S,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
CID 23253313
methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 23253321
methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
CID 23253265
methyl (2R)-2-[(2S,3R,6R)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
CID 23253263
methyl (2S)-2-[(2R,4aS,8R,8aR)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalen-2-yl]propanoate
CID 10945387
ethyl (2R)-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]propanoate
CID 10352750
methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate
CID 102254197
methyl 2-(2,5-diethyloxolan-3-yl)propanoate
CID 70933076
methyl 2-(4-oxocyclohexyl)propanoate
CID 76688325
methyl (2R)-2-[(3R)-2-oxooxolan-3-yl]propanoate
CID 177494846
methyl (2R)-2-[(2R,3S,5R)-5-methyl-3-phenyloxolan-2-yl]propanoate
CID 134900360

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (CID 23253311) is methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate is CC[C@H]1O[C@@]2(CCC1=O)O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)CC2C.
What is the InChIKey of methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
The InChIKey is BCYAGWAMIFSJLL-ZVXALLINSA-N. The full InChI is InChI=1S/C17H28O5/c1-6-14-13(18)7-8-17(21-14)11(3)9-10(2)15(22-17)12(4)16(19)20-5/h10-12,14-15H,6-9H2,1-5H3/t10-,11?,12+,14+,15-,17-/m0/s1.
What are the key properties of methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate has a molecular weight of 312.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2S,3S,6R,8R)-8-ethyl-3,5-dimethyl-9-oxo-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate is sourced from PubChem (CID 23253311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).