(9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one

C12H18O4 — CID 10922209

IUPAC(9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one
SMILESC[C@@H]1/C=C\CCCC2(CC(=O)O1)OCCO2
InChIInChI=1S/C12H18O4/c1-10-5-3-2-4-6-12(9-11(13)16-10)14-7-8-15-12/h3,5,10H,2,4,6-9H2,1H3/b5-3-/t10-/m1/s1
InChIKeyLQCGXKZYQBLJHK-TZGMSPROSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds

About (9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one

(9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one (PubChem CID 10922209) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one.

Molecular Properties

Compound Name(9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one
PubChem CID10922209
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one
SMILESC[C@@H]1/C=C\CCCC2(CC(=O)O1)OCCO2
InChIInChI=1S/C12H18O4/c1-10-5-3-2-4-6-12(9-11(13)16-10)14-7-8-15-12/h3,5,10H,2,4,6-9H2,1H3/b5-3-/t10-/m1/s1
InChIKeyLQCGXKZYQBLJHK-TZGMSPROSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
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

(4R,5R)-4-cyclohex-2-en-1-yloxy-5-heptyloxolan-2-one
CID 44426425
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
methyl (E)-9-methoxycarbonyloxy-3-oxonon-7-enoate
CID 12827974
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z)-octadec-9-enoate
CID 14866490
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 21159825
(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
CID 10494450
[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 11128865
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
Methyl 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 85667171
14-(2-Methoxyethoxymethoxy)-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
CID 101520628
(3aS,5R,9S,10E,11aS)-9-hydroxy-2,2-dimethyl-5-propyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 102453448

Frequently Asked Questions

What is the IUPAC name of (9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one?
The IUPAC name of (9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one (CID 10922209) is (9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one.
What is the SMILES notation for (9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one?
The canonical SMILES for (9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one is C[C@@H]1/C=C\CCCC2(CC(=O)O1)OCCO2.
What is the InChIKey of (9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one?
The InChIKey is LQCGXKZYQBLJHK-TZGMSPROSA-N. The full InChI is InChI=1S/C12H18O4/c1-10-5-3-2-4-6-12(9-11(13)16-10)14-7-8-15-12/h3,5,10H,2,4,6-9H2,1H3/b5-3-/t10-/m1/s1.
What are the key properties of (9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one?
(9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one has a molecular weight of 226.27 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradec-9-en-13-one is sourced from PubChem (CID 10922209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).