methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate

C19H30O8 — CID 162773786

IUPACmethyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H](C3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1
InChIInChI=1S/C19H30O8/c1-18(2)22-9-12(25-18)15-17-16(26-19(3,4)27-17)14-11(24-15)7-6-10(23-14)8-13(20)21-5/h10-12,14-17H,6-9H2,1-5H3/t10-,11+,12?,14+,15+,16+,17-/m1/s1
InChIKeyBNKGQZZEUCRFPB-GVSVHHRTSA-N
MW386.44 g/mol
LogP1.54
Rot. Bonds3

About methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate

methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (PubChem CID 162773786) has the molecular formula C19H30O8 and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
PubChem CID162773786
Molecular FormulaC19H30O8
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Namemethyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H](C3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1
InChIInChI=1S/C19H30O8/c1-18(2)22-9-12(25-18)15-17-16(26-19(3,4)27-17)14-11(24-15)7-6-10(23-14)8-13(20)21-5/h10-12,14-17H,6-9H2,1-5H3/t10-,11+,12?,14+,15+,16+,17-/m1/s1
InChIKeyBNKGQZZEUCRFPB-GVSVHHRTSA-N
XLogP1.54
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

D-xylo-D-allo-Dodeconic acid, 3,7:6,10-dianhydro-8,9-O-cyclohexylidene-2,4,5-trideoxy-, methyl ester
CID 71164135
RX5R473B8H
CID 146240182
(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10849780
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2-sulfanylidene-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
CID 11656985
(3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 134882901
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(1S)-1,2-dihydroxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 134990431
(2,2,7,7-Tetramethyltetrahydro-3AH-DI[1,3]dioxolo[4,5-B:4,5-D]pyran-5-YL)methyl palmitate
CID 3115265
(2,2,7,7-Tetramethyltetrahydro-3AH-DI[1,3]dioxolo[4,5-B:4,5-D]pyran-5-YL)methyl stearate
CID 3123168
(4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl decanoate
CID 557373
d-Galactose, 1,2:3,4-di-O-isopropylidene-, 6-decanoate
CID 91697753
[(4aS,6R,7R,7aS)-4a-methoxy-2,2-dimethyl-7-octanoyloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]methyl octanoate
CID 54508991
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(hydroxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 57331787

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (CID 162773786) is methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2O[C@@H](C3COC(C)(C)O3)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1.
What is the InChIKey of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The InChIKey is BNKGQZZEUCRFPB-GVSVHHRTSA-N. The full InChI is InChI=1S/C19H30O8/c1-18(2)22-9-12(25-18)15-17-16(26-19(3,4)27-17)14-11(24-15)7-6-10(23-14)8-13(20)21-5/h10-12,14-17H,6-9H2,1-5H3/t10-,11+,12?,14+,15+,16+,17-/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate has a molecular weight of 386.44 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is sourced from PubChem (CID 162773786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).