[(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate

C22H32O11 — CID 88971725

IUPAC[(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@]12O[C@@H]3COC(C)(CC(=O)OCC)O[C@H]3[C@@H]1OC(C)(CC(=O)OCC)O2
InChIInChI=1S/C22H32O11/c1-7-26-15(23)9-20(5)29-11-14-17(31-20)18-22(30-14,12-28-19(25)13(3)4)33-21(6,32-18)10-16(24)27-8-2/h14,17-18H,3,7-12H2,1-2,4-6H3/t14-,17-,18+,20?,21?,22+/m1/s1
InChIKeyXLIQROHYQBINJJ-OSFHZDLOSA-N
MW472.49 g/mol
LogP1.37
Rot. Bonds9

About [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate

[(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate (PubChem CID 88971725) has the molecular formula C22H32O11 and a molecular weight of 472.49 g/mol. Its IUPAC name is [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate
PubChem CID88971725
Molecular FormulaC22H32O11
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC Name[(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@]12O[C@@H]3COC(C)(CC(=O)OCC)O[C@H]3[C@@H]1OC(C)(CC(=O)OCC)O2
InChIInChI=1S/C22H32O11/c1-7-26-15(23)9-20(5)29-11-14-17(31-20)18-22(30-14,12-28-19(25)13(3)4)33-21(6,32-18)10-16(24)27-8-2/h14,17-18H,3,7-12H2,1-2,4-6H3/t14-,17-,18+,20?,21?,22+/m1/s1
InChIKeyXLIQROHYQBINJJ-OSFHZDLOSA-N
XLogP1.37
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate
CID 100993310
ethyl 3-[(2S,4aR,7S,7aR)-7-hydroxy-2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]propanoate
CID 67888564
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-methylprop-2-enoate
CID 19761985
ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate
CID 88971732
sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate
CID 21029654
ethyl 3-[(1R,2S,6R,7R,9R)-7-[[(4aR,6R,7R,8R,8aS)-2-(2-ethoxy-2-oxoethyl)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-(3-ethoxy-3-oxopropyl)-4,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-12-yl]propanoate
CID 100993325
ethyl 2-methylprop-2-enoate
CID 130475774
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4,4,4-trifluoro-3-oxobutanoate
CID 11429428
(2,2,3,4,4-pentamethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 118494757
[(6S,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 171035489
[11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 74603316
sodium ethyl 2-methylprop-2-enoate
CID 23346885

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate (CID 88971725) is [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@@]12O[C@@H]3COC(C)(CC(=O)OCC)O[C@H]3[C@@H]1OC(C)(CC(=O)OCC)O2.
What is the InChIKey of [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate?
The InChIKey is XLIQROHYQBINJJ-OSFHZDLOSA-N. The full InChI is InChI=1S/C22H32O11/c1-7-26-15(23)9-20(5)29-11-14-17(31-20)18-22(30-14,12-28-19(25)13(3)4)33-21(6,32-18)10-16(24)27-8-2/h14,17-18H,3,7-12H2,1-2,4-6H3/t14-,17-,18+,20?,21?,22+/m1/s1.
What are the key properties of [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate?
[(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate has a molecular weight of 472.49 g/mol, XLogP of 1.37, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,8R)-4,11-bis(2-ethoxy-2-oxoethyl)-4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88971725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).