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

C21H24O9 — CID 11112587

IUPACethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(C(=O)OC)cc2)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1=O
InChIInChI=1S/C21H24O9/c1-5-26-19(24)21(10-11-6-8-12(9-7-11)17(23)25-4)16(22)14-13(29-21)15-18(27-14)30-20(2,3)28-15/h6-9,13-15,18H,5,10H2,1-4H3/t13-,14-,15+,18+,21+/m0/s1
InChIKeyRAVJMVMVWWEFPD-KCQOQIFASA-N
MW420.41 g/mol
LogP1.16
Rot. Bonds5

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

ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (PubChem CID 11112587) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
PubChem CID11112587
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Nameethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(C(=O)OC)cc2)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C1=O
InChIInChI=1S/C21H24O9/c1-5-26-19(24)21(10-11-6-8-12(9-7-11)17(23)25-4)16(22)14-13(29-21)15-18(27-14)30-20(2,3)28-15/h6-9,13-15,18H,5,10H2,1-4H3/t13-,14-,15+,18+,21+/m0/s1
InChIKeyRAVJMVMVWWEFPD-KCQOQIFASA-N
XLogP1.16
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (1R,2R,6R,8S,10R)-4,4-dimethyl-10-[(4-nitrophenyl)methyl]-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate
CID 10884033
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
methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate
CID 101360645
ethyl (2R,6R)-4,4-dimethyl-9-phenylmethoxy-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undec-9-ene-10-carboxylate
CID 101129564
ethyl 4-[[(2R)-2-[[(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoyl]amino]benzoate
CID 163072284
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
ethyl (1S,2R,4R,8R,9S,12S)-6,6,14-trimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane-12-carboxylate
CID 102354892
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 4-ethenylbenzoate
CID 90367932

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The IUPAC name of ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate (CID 11112587) is ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate.
What is the SMILES notation for ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The canonical SMILES for ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is CCOC(=O)[C@]1(Cc2ccc(C(=O)OC)cc2)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,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
The InChIKey is RAVJMVMVWWEFPD-KCQOQIFASA-N. The full InChI is InChI=1S/C21H24O9/c1-5-26-19(24)21(10-11-6-8-12(9-7-11)17(23)25-4)16(22)14-13(29-21)15-18(27-14)30-20(2,3)28-15/h6-9,13-15,18H,5,10H2,1-4H3/t13-,14-,15+,18+,21+/m0/s1.
What are the key properties of ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate?
ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate has a molecular weight of 420.41 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,6R,8S,10R)-10-[(4-methoxycarbonylphenyl)methyl]-4,4-dimethyl-9-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10-carboxylate is sourced from PubChem (CID 11112587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).