[(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate

C56H117O13PSi5 — CID 10796356

IUPAC[(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
SMILESCO[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C)[C@@H]1O[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC=O)O2)C(C)(C)[C@@H]1OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C
InChIInChI=1S/C56H117O13PSi5/c1-40(39-61-50(58)51(4,5)6)47(69-75(29,30)54(13,14)15)42(3)44(67-73(25,26)52(7,8)9)37-45(60-18)48-49(66-70(59,62-33-35-71(19,20)21)63-34-36-72(22,23)24)55(16,17)56(65-48)38-46(41(2)43(64-56)31-32-57)68-74(27,28)53(10,11)12/h32,40-49H,31,33-39H2,1-30H3/t40-,41-,42+,43+,44+,45+,46-,47-,48-,49+,56-/m0/s1
InChIKeyIIRZTAZDCSKMAA-TUFKZDOPSA-N
MW1169.94 g/mol
LogP15.76
Rot. Bonds27

About [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate

[(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate (PubChem CID 10796356) has the molecular formula C56H117O13PSi5 and a molecular weight of 1169.94 g/mol. Its IUPAC name is [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
PubChem CID10796356
Molecular FormulaC56H117O13PSi5
Molecular Weight1169.94 g/mol
Exact Mass1168.71
IUPAC Name[(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
SMILESCO[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C)[C@@H]1O[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC=O)O2)C(C)(C)[C@@H]1OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C
InChIInChI=1S/C56H117O13PSi5/c1-40(39-61-50(58)51(4,5)6)47(69-75(29,30)54(13,14)15)42(3)44(67-73(25,26)52(7,8)9)37-45(60-18)48-49(66-70(59,62-33-35-71(19,20)21)63-34-36-72(22,23)24)55(16,17)56(65-48)38-46(41(2)43(64-56)31-32-57)68-74(27,28)53(10,11)12/h32,40-49H,31,33-39H2,1-30H3/t40-,41-,42+,43+,44+,45+,46-,47-,48-,49+,56-/m0/s1
InChIKeyIIRZTAZDCSKMAA-TUFKZDOPSA-N
XLogP15.76
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.94
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate (CID 10796356) is [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate is CO[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COC(=O)C(C)(C)C)[C@@H]1O[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CC=O)O2)C(C)(C)[C@@H]1OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C.
What is the InChIKey of [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate?
The InChIKey is IIRZTAZDCSKMAA-TUFKZDOPSA-N. The full InChI is InChI=1S/C56H117O13PSi5/c1-40(39-61-50(58)51(4,5)6)47(69-75(29,30)54(13,14)15)42(3)44(67-73(25,26)52(7,8)9)37-45(60-18)48-49(66-70(59,62-33-35-71(19,20)21)63-34-36-72(22,23)24)55(16,17)56(65-48)38-46(41(2)43(64-56)31-32-57)68-74(27,28)53(10,11)12/h32,40-49H,31,33-39H2,1-30H3/t40-,41-,42+,43+,44+,45+,46-,47-,48-,49+,56-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate?
[(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate has a molecular weight of 1169.94 g/mol, XLogP of 15.76, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10796356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).