ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate

C17H24O5 — CID 11012276

IUPACethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)CC2C[C@@]34CC1C[C@]3(C2)OC(C)(C)O4
InChIInChI=1S/C17H24O5/c1-4-20-14(19)13-11-8-16-6-10(5-12(13)18)7-17(16,9-11)22-15(2,3)21-16/h10-11,13H,4-9H2,1-3H3/t10?,11?,13-,16-,17+/m0/s1
InChIKeyBWBMUAIJJUEWDN-KSVHSXILSA-N
MW308.37 g/mol
LogP2.22
Rot. Bonds2

About ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate

ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate (PubChem CID 11012276) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate
PubChem CID11012276
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Nameethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)CC2C[C@@]34CC1C[C@]3(C2)OC(C)(C)O4
InChIInChI=1S/C17H24O5/c1-4-20-14(19)13-11-8-16-6-10(5-12(13)18)7-17(16,9-11)22-15(2,3)21-16/h10-11,13H,4-9H2,1-3H3/t10?,11?,13-,16-,17+/m0/s1
InChIKeyBWBMUAIJJUEWDN-KSVHSXILSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate
CID 102046095
ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate
CID 135018402
methyl (3aS,6aR)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate
CID 13038018
(1SR,5RS)-2-ethoxycarbonyl-7,7-ethylenedioxybicyclo[3.3.0]octan-3-one
CID 14061410
(1R,5S)-7,7-ethylenedioxy-2-ethoxycarbonylbicyclo [3,3,0]octan-3-one
CID 14061411
(1S,5R)-2-ethoxycarbonyl-7,7-ethylenedioxybicyclo[3.3.0]octan-3-one
CID 14061412
methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 54200757
Methyl 3-oxo-2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 139765480
Ethyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate
CID 139765482
Ethyl 2-(9-heptyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate
CID 139765492
Ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate
CID 139765512
Methyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)-3-oxobutanoate
CID 139765517

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate?
The IUPAC name of ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate (CID 11012276) is ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate?
The canonical SMILES for ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate is CCOC(=O)[C@@H]1C(=O)CC2C[C@@]34CC1C[C@]3(C2)OC(C)(C)O4.
What is the InChIKey of ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate?
The InChIKey is BWBMUAIJJUEWDN-KSVHSXILSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-20-14(19)13-11-8-16-6-10(5-12(13)18)7-17(16,9-11)22-15(2,3)21-16/h10-11,13H,4-9H2,1-3H3/t10?,11?,13-,16-,17+/m0/s1.
What are the key properties of ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate?
ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,9R)-11,11-dimethyl-5-oxo-10,12-dioxatetracyclo[5.5.1.13,9.01,9]tetradecane-4-carboxylate is sourced from PubChem (CID 11012276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).