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

C30H54O9Si — CID 10769663

IUPACmethyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
SMILESCCC1(CC)O[C@H]2[C@@H](O1)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C30H54O9Si/c1-11-29(12-2)33-18-21(36-29)24(39-40(9,10)28(5,6)7)25-27-26(37-30(13-3,14-4)38-27)23-20(35-25)16-15-19(34-23)17-22(31)32-8/h19-21,23-27H,11-18H2,1-10H3/t19-,20+,21-,23+,24-,25+,26+,27-/m1/s1
InChIKeyBXXHZMBTJPAWNH-YPMDPXDNSA-N
MW586.84 g/mol
LogP5.49
Rot. Bonds10

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

methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (PubChem CID 10769663) has the molecular formula C30H54O9Si and a molecular weight of 586.84 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
PubChem CID10769663
Molecular FormulaC30H54O9Si
Molecular Weight586.84 g/mol
Exact Mass586.35
IUPAC Namemethyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
SMILESCCC1(CC)O[C@H]2[C@@H](O1)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(CC)(CC)O1
InChIInChI=1S/C30H54O9Si/c1-11-29(12-2)33-18-21(36-29)24(39-40(9,10)28(5,6)7)25-27-26(37-30(13-3,14-4)38-27)23-20(35-25)16-15-19(34-23)17-22(31)32-8/h19-21,23-27H,11-18H2,1-10H3/t19-,20+,21-,23+,24-,25+,26+,27-/m1/s1
InChIKeyBXXHZMBTJPAWNH-YPMDPXDNSA-N
XLogP5.49
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.84
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Related Compounds

methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1R)-1,2-bis(triethylsilyloxy)ethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 141676412
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
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832224
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832225
CID 178184622
CID 178184622
2-[(1S,3R,4S,5R,7S,8S,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 178184625
(3aR,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,5'-oxolane]-2'-one
CID 58766078
2-((2R,3S,3aR,4aS,7R,8aR,9R,9aS)-3-((diisopropyl(methoxy)silyl)oxy)-2-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-9-hydroxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-yl)ethyl pivalate
CID 131749829
2-((2R,3S,3aR,4aS,7R,8aS,9aR)-3-((diisopropyl(methoxy)silyl)oxy)-2-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-9-oxodecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-yl)ethyl pivalate
CID 131749831
2-((2R,3S,3aR,4aS,7R,8aR,9S,9aS)-3-((diisopropyl(methoxy)silyl)oxy)-2-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-9-hydroxydecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-yl)ethyl pivalate
CID 131749832
2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-8-hydroxy-4-[methoxy-di(propan-2-yl)silyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 141667843
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-1-triethylsilyloxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 141676353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate (CID 10769663) is methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-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,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is CCC1(CC)O[C@H]2[C@@H](O1)[C@H]1O[C@@H](CC(=O)OC)CC[C@@H]1O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(CC)(CC)O1.
What is the InChIKey of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
The InChIKey is BXXHZMBTJPAWNH-YPMDPXDNSA-N. The full InChI is InChI=1S/C30H54O9Si/c1-11-29(12-2)33-18-21(36-29)24(39-40(9,10)28(5,6)7)25-27-26(37-30(13-3,14-4)38-27)23-20(35-25)16-15-19(34-23)17-22(31)32-8/h19-21,23-27H,11-18H2,1-10H3/t19-,20+,21-,23+,24-,25+,26+,27-/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate?
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate has a molecular weight of 586.84 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-4,4-diethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate is sourced from PubChem (CID 10769663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).