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

C16H24O4 — CID 23253272

IUPACmethyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
SMILESC=C1C[C@H](C)[C@@H]([C@@H](C)C(=O)OC)O[C@@]12CCC(C)=CO2
InChIInChI=1S/C16H24O4/c1-10-6-7-16(19-9-10)12(3)8-11(2)14(20-16)13(4)15(17)18-5/h9,11,13-14H,3,6-8H2,1-2,4-5H3/t11-,13+,14-,16-/m0/s1
InChIKeyIRAZNYXISGDSKO-AEIGPULVSA-N
MW280.36 g/mol
LogP3.19
Rot. Bonds2

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

methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate (PubChem CID 23253272) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
PubChem CID23253272
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
SMILESC=C1C[C@H](C)[C@@H]([C@@H](C)C(=O)OC)O[C@@]12CCC(C)=CO2
InChIInChI=1S/C16H24O4/c1-10-6-7-16(19-9-10)12(3)8-11(2)14(20-16)13(4)15(17)18-5/h9,11,13-14H,3,6-8H2,1-2,4-5H3/t11-,13+,14-,16-/m0/s1
InChIKeyIRAZNYXISGDSKO-AEIGPULVSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 101244646
(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
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-[(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-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
CID 23253273
methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 23253286
methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 23253287
methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 23253294
methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 23253295

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate (CID 23253272) is methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate is C=C1C[C@H](C)[C@@H]([C@@H](C)C(=O)OC)O[C@@]12CCC(C)=CO2.
What is the InChIKey of methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
The InChIKey is IRAZNYXISGDSKO-AEIGPULVSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-6-7-16(19-9-10)12(3)8-11(2)14(20-16)13(4)15(17)18-5/h9,11,13-14H,3,6-8H2,1-2,4-5H3/t11-,13+,14-,16-/m0/s1.
What are the key properties of methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate has a molecular weight of 280.36 g/mol, XLogP of 3.19, 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)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate is sourced from PubChem (CID 23253272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).