methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate

C18H28O4 — CID 23253294

IUPACmethyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
SMILESC=C1C[C@H](C)[C@@H]([C@@H](C)C(=O)OC)O[C@]12CCC(C)=C(CC)O2
InChIInChI=1S/C18H28O4/c1-7-15-11(2)8-9-18(21-15)13(4)10-12(3)16(22-18)14(5)17(19)20-6/h12,14,16H,4,7-10H2,1-3,5-6H3/t12-,14+,16-,18+/m0/s1
InChIKeyINVCIBNKLIDXLJ-PZMTTYODSA-N
MW308.42 g/mol
LogP3.97
Rot. Bonds3

About methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate

methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate (PubChem CID 23253294) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
PubChem CID23253294
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namemethyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
SMILESC=C1C[C@H](C)[C@@H]([C@@H](C)C(=O)OC)O[C@]12CCC(C)=C(CC)O2
InChIInChI=1S/C18H28O4/c1-7-15-11(2)8-9-18(21-15)13(4)10-12(3)16(22-18)14(5)17(19)20-6/h12,14,16H,4,7-10H2,1-3,5-6H3/t12-,14+,16-,18+/m0/s1
InChIKeyINVCIBNKLIDXLJ-PZMTTYODSA-N
XLogP3.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate with MolForge

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Related Compounds

[(1S,4aS,5R,6R)-1-(3-methylbut-2-enyl)-3-oxo-5-(6-oxohept-1-en-2-yl)-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
CID 21669836
[1-(3-methylbut-2-enyl)-3-oxo-5-(6-oxohept-1-en-2-yl)-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
CID 73819806
(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
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
CID 54060906
(3R,4R)-3-decyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
CID 54481336
3-Hexyl-4-[2-(oxan-2-yloxy)hex-1-enyl]oxetan-2-one
CID 76096879
3-Decyl-4-[2-(oxan-2-yloxy)hex-1-enyl]oxetan-2-one
CID 76141617
(3R,4R)-3-decyl-4-[(E)-2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
CID 88466092
3-decyl-4-[(Z)-2-(oxan-2-yloxy)hex-1-enyl]oxetan-2-one
CID 88466094
3-hexyl-4-[(Z)-2-(oxan-2-yloxy)tridec-1-enyl]oxetan-2-one
CID 88527279
3-hexyl-4-[(E)-2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
CID 88607868
(3S,4S)-3-decyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
CID 145809084

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The IUPAC name of 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) is methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate is C=C1C[C@H](C)[C@@H]([C@@H](C)C(=O)OC)O[C@]12CCC(C)=C(CC)O2.
What is the InChIKey of methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The InChIKey is INVCIBNKLIDXLJ-PZMTTYODSA-N. The full InChI is InChI=1S/C18H28O4/c1-7-15-11(2)8-9-18(21-15)13(4)10-12(3)16(22-18)14(5)17(19)20-6/h12,14,16H,4,7-10H2,1-3,5-6H3/t12-,14+,16-,18+/m0/s1.
What are the key properties of methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate has a molecular weight of 308.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate is sourced from PubChem (CID 23253294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).