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

C18H30O4 — CID 23253312

IUPACmethyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
SMILESC=C1CC[C@@]2(O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)C[C@H]2C)O[C@@H]1CC
InChIInChI=1S/C18H30O4/c1-7-15-11(2)8-9-18(21-15)13(4)10-12(3)16(22-18)14(5)17(19)20-6/h12-16H,2,7-10H2,1,3-6H3/t12-,13+,14+,15+,16-,18-/m0/s1
InChIKeyOZRYIJMDIUCOHG-AJIJBZLRSA-N
MW310.43 g/mol
LogP3.70
Rot. Bonds3

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

methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (PubChem CID 23253312) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
PubChem CID23253312
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namemethyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
SMILESC=C1CC[C@@]2(O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)C[C@H]2C)O[C@@H]1CC
InChIInChI=1S/C18H30O4/c1-7-15-11(2)8-9-18(21-15)13(4)10-12(3)16(22-18)14(5)17(19)20-6/h12-16H,2,7-10H2,1,3-6H3/t12-,13+,14+,15+,16-,18-/m0/s1
InChIKeyOZRYIJMDIUCOHG-AJIJBZLRSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (CID 23253312) is methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate is C=C1CC[C@@]2(O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)C[C@H]2C)O[C@@H]1CC.
What is the InChIKey of methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
The InChIKey is OZRYIJMDIUCOHG-AJIJBZLRSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-15-11(2)8-9-18(21-15)13(4)10-12(3)16(22-18)14(5)17(19)20-6/h12-16H,2,7-10H2,1,3-6H3/t12-,13+,14+,15+,16-,18-/m0/s1.
What are the key properties of methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate has a molecular weight of 310.43 g/mol, XLogP of 3.70, 3 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,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate is sourced from PubChem (CID 23253312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).