[(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate

C31H48O9SSi — CID 11734828

IUPAC[(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H]2[C@H](C[C@@H]3C(=O)OC[C@@]34[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](COCc3ccccc3)(COS(C)(=O)=O)[C@H]24)O1
InChIInChI=1S/C31H48O9SSi/c1-28(2,3)42(7,8)40-24-14-15-30(19-37-41(6,33)34,18-35-17-21-12-10-9-11-13-21)26-25-23(38-29(4,5)39-25)16-22-27(32)36-20-31(22,24)26/h9-13,22-26H,14-20H2,1-8H3/t22-,23+,24-,25+,26+,30-,31+/m1/s1
InChIKeyOJHDAOJUOHOWSA-IWWIGLHXSA-N
MW624.87 g/mol
LogP5.05
Rot. Bonds9

About [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate

[(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate (PubChem CID 11734828) has the molecular formula C31H48O9SSi and a molecular weight of 624.87 g/mol. Its IUPAC name is [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate
PubChem CID11734828
Molecular FormulaC31H48O9SSi
Molecular Weight624.87 g/mol
Exact Mass624.28
IUPAC Name[(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H]2[C@H](C[C@@H]3C(=O)OC[C@@]34[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](COCc3ccccc3)(COS(C)(=O)=O)[C@H]24)O1
InChIInChI=1S/C31H48O9SSi/c1-28(2,3)42(7,8)40-24-14-15-30(19-37-41(6,33)34,18-35-17-21-12-10-9-11-13-21)26-25-23(38-29(4,5)39-25)16-22-27(32)36-20-31(22,24)26/h9-13,22-26H,14-20H2,1-8H3/t22-,23+,24-,25+,26+,30-,31+/m1/s1
InChIKeyOJHDAOJUOHOWSA-IWWIGLHXSA-N
XLogP5.05
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate with MolForge

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Related Compounds

tert-butyl-dimethyl-[[1-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
CID 117070284
(4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 11236060
methyl (E,4R)-4-[(3aR,4R,6R,7aR)-4-[(4S,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
CID 15605791
(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
CID 10906137
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
(3aR,7R,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100084
[(4S,5R)-5-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101230365
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
CID 101076927
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 10044796
benzyl (3aS,4S,6aR)-2,2-dimethyl-4-(4-methylsulfonyloxybutyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11069963
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate?
The IUPAC name of [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate (CID 11734828) is [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate.
What is the SMILES notation for [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate?
The canonical SMILES for [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate is CC1(C)O[C@H]2[C@H](C[C@@H]3C(=O)OC[C@@]34[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](COCc3ccccc3)(COS(C)(=O)=O)[C@H]24)O1.
What is the InChIKey of [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate?
The InChIKey is OJHDAOJUOHOWSA-IWWIGLHXSA-N. The full InChI is InChI=1S/C31H48O9SSi/c1-28(2,3)42(7,8)40-24-14-15-30(19-37-41(6,33)34,18-35-17-21-12-10-9-11-13-21)26-25-23(38-29(4,5)39-25)16-22-27(32)36-20-31(22,24)26/h9-13,22-26H,14-20H2,1-8H3/t22-,23+,24-,25+,26+,30-,31+/m1/s1.
What are the key properties of [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate?
[(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate has a molecular weight of 624.87 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7S,11R,12S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-4-oxo-13-(phenylmethoxymethyl)-3,8,10-trioxatetracyclo[10.4.0.01,5.07,11]hexadecan-13-yl]methyl methanesulfonate is sourced from PubChem (CID 11734828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).