ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate

C15H20O7 — CID 10733866

IUPACethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1=O
InChIInChI=1S/C15H20O7/c1-5-7-15(13(17)18-6-2)11(16)9-8(21-15)10-12(19-9)22-14(3,4)20-10/h5,8-10,12H,1,6-7H2,2-4H3/t8-,9-,10+,12+,15-/m0/s1
InChIKeyKFBNSRCROFBXIO-FBSDCJDYSA-N
MW312.32 g/mol
LogP0.71
Rot. Bonds4

About ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate

ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (PubChem CID 10733866) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
PubChem CID10733866
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Nameethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1=O
InChIInChI=1S/C15H20O7/c1-5-7-15(13(17)18-6-2)11(16)9-8(21-15)10-12(19-9)22-14(3,4)20-10/h5,8-10,12H,1,6-7H2,2-4H3/t8-,9-,10+,12+,15-/m0/s1
InChIKeyKFBNSRCROFBXIO-FBSDCJDYSA-N
XLogP0.71
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate with MolForge

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Related Compounds

(1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 11379458
ethyl (1R,2R,6R,8S,10R)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 11783291
ethyl (1S,2R,6R,8R,10S)-10-(2-ethoxy-2-oxoethyl)-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 134830710
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate
CID 71096771
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylnon-8-enoate
CID 132044013
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione
CID 10084477
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione
CID 10378416
(3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one
CID 11046128
(3R,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one
CID 11121424
ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-9-oxo-10-propa-1,2-dienyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 11130686
[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 11437973
[(3S,5R)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxooxolan-3-yl] acetate
CID 11483772

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The IUPAC name of ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (CID 10733866) is ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.
What is the SMILES notation for ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The canonical SMILES for ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is C=CC[C@]1(C(=O)OCC)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1=O.
What is the InChIKey of ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The InChIKey is KFBNSRCROFBXIO-FBSDCJDYSA-N. The full InChI is InChI=1S/C15H20O7/c1-5-7-15(13(17)18-6-2)11(16)9-8(21-15)10-12(19-9)22-14(3,4)20-10/h5,8-10,12H,1,6-7H2,2-4H3/t8-,9-,10+,12+,15-/m0/s1.
What are the key properties of ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,6R,8S,10S)-4,4-dimethyl-9-oxo-10-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is sourced from PubChem (CID 10733866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).