dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate

C24H29ClO15 — CID 166083190

IUPACdimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate
SMILESC=CC1OC2OC3C(CCl)OC(C(=C)OCC4OC(C(=O)OC)OC5C4OC4OC(C(=O)OC)OC45)OC3C2O1
InChIInChI=1S/C24H29ClO15/c1-5-11-33-16-14-12(35-21(16)34-11)9(6-25)31-20(37-14)8(2)30-7-10-13-15(38-23(32-10)18(26)28-3)17-22(36-13)40-24(39-17)19(27)29-4/h5,9-17,20-24H,1-2,6-7H2,3-4H3
InChIKeyNNADQBDDWXXMGN-UHFFFAOYSA-N
MW592.93 g/mol
LogP-0.56
Rot. Bonds8

About dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate

dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate (PubChem CID 166083190) has the molecular formula C24H29ClO15 and a molecular weight of 592.93 g/mol. Its IUPAC name is dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate
PubChem CID166083190
Molecular FormulaC24H29ClO15
Molecular Weight592.93 g/mol
Exact Mass592.12
IUPAC Namedimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate
SMILESC=CC1OC2OC3C(CCl)OC(C(=C)OCC4OC(C(=O)OC)OC5C4OC4OC(C(=O)OC)OC45)OC3C2O1
InChIInChI=1S/C24H29ClO15/c1-5-11-33-16-14-12(35-21(16)34-11)9(6-25)31-20(37-14)8(2)30-7-10-13-15(38-23(32-10)18(26)28-3)17-22(36-13)40-24(39-17)19(27)29-4/h5,9-17,20-24H,1-2,6-7H2,3-4H3
InChIKeyNNADQBDDWXXMGN-UHFFFAOYSA-N
XLogP-0.56
TPSA154.13 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.93
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate with MolForge

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Related Compounds

9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 166083195
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-10,15,20,25-tetrakis(acetyloxymethyl)-30-(prop-2-enoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate
CID 50917667
methyl 7-hydroxy-4-(hydroxymethyl)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-2-carboxylate
CID 171620783
[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 172907884
(4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate
CID 166083315
[(2R,3R,6S)-3-hydroxy-2-prop-2-enyl-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 25170494
[2,6-dibenzyl-8-(methoxymethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl acetate
CID 166025829
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552
[3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate
CID 88663758
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-20,25-bis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,30,35-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 44606511
[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis[(2-bromo-2-methylpropanoyl)oxy]-10,15,20,25,30,35-hexakis[(2-bromo-2-methylpropanoyl)oxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 2-bromo-2-methylpropanoate
CID 177404787

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate?
The IUPAC name of dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate (CID 166083190) is dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate.
What is the SMILES notation for dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate?
The canonical SMILES for dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate is C=CC1OC2OC3C(CCl)OC(C(=C)OCC4OC(C(=O)OC)OC5C4OC4OC(C(=O)OC)OC45)OC3C2O1.
What is the InChIKey of dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate?
The InChIKey is NNADQBDDWXXMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO15/c1-5-11-33-16-14-12(35-21(16)34-11)9(6-25)31-20(37-14)8(2)30-7-10-13-15(38-23(32-10)18(26)28-3)17-22(36-13)40-24(39-17)19(27)29-4/h5,9-17,20-24H,1-2,6-7H2,3-4H3.
What are the key properties of dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate?
dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate has a molecular weight of 592.93 g/mol, XLogP of -0.56, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate is sourced from PubChem (CID 166083190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).