methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate

C16H26O4 — CID 23253273

IUPACmethyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H]1O[C@@]2(CCC(C)=CO2)C(C)C[C@@H]1C
InChIInChI=1S/C16H26O4/c1-10-6-7-16(19-9-10)12(3)8-11(2)14(20-16)13(4)15(17)18-5/h9,11-14H,6-8H2,1-5H3/t11-,12?,13+,14-,16-/m0/s1
InChIKeyFGUMYYXZFMGWEJ-KWLHDAJESA-N
MW282.38 g/mol
LogP3.27
Rot. Bonds2

About methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate

methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate (PubChem CID 23253273) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
PubChem CID23253273
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H]1O[C@@]2(CCC(C)=CO2)C(C)C[C@@H]1C
InChIInChI=1S/C16H26O4/c1-10-6-7-16(19-9-10)12(3)8-11(2)14(20-16)13(4)15(17)18-5/h9,11-14H,6-8H2,1-5H3/t11-,12?,13+,14-,16-/m0/s1
InChIKeyFGUMYYXZFMGWEJ-KWLHDAJESA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101244648
(2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid
CID 10550278
methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
CID 11162332
tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate
CID 11185221
methyl (2R)-2-[(6R,8S,9S)-2-ethyl-9-methyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 21625586
methyl (2R)-2-[(6S,8S,9S)-2-ethyl-9-methyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 21625587
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 (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
CID 23253264
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-[(6R,8S,9R)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 23253266
methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 23253267
methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 23253268

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate (CID 23253273) is methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate is COC(=O)[C@H](C)[C@H]1O[C@@]2(CCC(C)=CO2)C(C)C[C@@H]1C.
What is the InChIKey of methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
The InChIKey is FGUMYYXZFMGWEJ-KWLHDAJESA-N. The full InChI is InChI=1S/C16H26O4/c1-10-6-7-16(19-9-10)12(3)8-11(2)14(20-16)13(4)15(17)18-5/h9,11-14H,6-8H2,1-5H3/t11-,12?,13+,14-,16-/m0/s1.
What are the key properties of methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate has a molecular weight of 282.38 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate is sourced from PubChem (CID 23253273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).