methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate

C41H76O10Si2 — CID 158606222

IUPACmethyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate
SMILESC=C([C@H](C)CC1(CCC(=O)OC)OCC(C)(C)CO1)[C@H](O)C[C@@H]1O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H76O10Si2/c1-26(22-41(19-18-34(43)44-15)45-24-40(13,14)25-46-41)27(2)29(42)20-31-36(51-52(16,17)37(4,5)6)28(3)35-32(48-31)21-30-33(49-35)23-47-53(50-30,38(7,8)9)39(10,11)12/h26,28-33,35-36,42H,2,18-25H2,1,3-17H3/t26-,28+,29-,30-,31+,32+,33-,35+,36-/m1/s1
InChIKeyHWGKXYVHXMAVDO-GZCQBHQVSA-N
MW785.22 g/mol
LogP8.45
Rot. Bonds11

About methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate

methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate (PubChem CID 158606222) has the molecular formula C41H76O10Si2 and a molecular weight of 785.22 g/mol. Its IUPAC name is methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate
PubChem CID158606222
Molecular FormulaC41H76O10Si2
Molecular Weight785.22 g/mol
Exact Mass784.50
IUPAC Namemethyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate
SMILESC=C([C@H](C)CC1(CCC(=O)OC)OCC(C)(C)CO1)[C@H](O)C[C@@H]1O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C41H76O10Si2/c1-26(22-41(19-18-34(43)44-15)45-24-40(13,14)25-46-41)27(2)29(42)20-31-36(51-52(16,17)37(4,5)6)28(3)35-32(48-31)21-30-33(49-35)23-47-53(50-30,38(7,8)9)39(10,11)12/h26,28-33,35-36,42H,2,18-25H2,1,3-17H3/t26-,28+,29-,30-,31+,32+,33-,35+,36-/m1/s1
InChIKeyHWGKXYVHXMAVDO-GZCQBHQVSA-N
XLogP8.45
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.22
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate (CID 158606222) is methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate is C=C([C@H](C)CC1(CCC(=O)OC)OCC(C)(C)CO1)[C@H](O)C[C@@H]1O[C@H]2C[C@H]3O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]3O[C@H]2[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?
The InChIKey is HWGKXYVHXMAVDO-GZCQBHQVSA-N. The full InChI is InChI=1S/C41H76O10Si2/c1-26(22-41(19-18-34(43)44-15)45-24-40(13,14)25-46-41)27(2)29(42)20-31-36(51-52(16,17)37(4,5)6)28(3)35-32(48-31)21-30-33(49-35)23-47-53(50-30,38(7,8)9)39(10,11)12/h26,28-33,35-36,42H,2,18-25H2,1,3-17H3/t26-,28+,29-,30-,31+,32+,33-,35+,36-/m1/s1.
What are the key properties of methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?
methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate has a molecular weight of 785.22 g/mol, XLogP of 8.45, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2R,4R)-5-[(1S,3R,8R,10S,12S,13R,14S)-6,6-ditert-butyl-13-[tert-butyl(dimethyl)silyl]oxy-14-methyl-2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecan-12-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate is sourced from PubChem (CID 158606222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).