(2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol

C66H134O8Si4Sn — CID 10820259

IUPAC(2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol
SMILESCCCC[Sn](/C=C/C=C(C)/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C[C@H](OC)[C@H]1O[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@H]1O)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C54H107O8Si4.3C4H9.Sn/c1-30-31-37(2)38(3)34-39(4)46(62-66(28,29)52(16,17)18)41(6)43(60-64(24,25)50(10,11)12)35-44(56-21)47-48(55)53(19,20)54(59-47)36-45(61-65(26,27)51(13,14)15)40(5)42(58-54)32-33-57-63(22,23)49(7,8)9;3*1-3-4-2;/h1,30-31,34,39-48,55H,32-33,35-36H2,2-29H3;3*1,3-4H2,2H3;/b30-1?,37-31+,38-34+;;;;/t39-,40-,41+,42+,43+,44+,45-,46-,47-,48+,54-;;;;/m1..../s1
InChIKeyDFPFGDLNIHQXEV-CCYJZOGMSA-N
MW1286.84 g/mol
LogP19.99
Rot. Bonds30

About (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol

(2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol (PubChem CID 10820259) has the molecular formula C66H134O8Si4Sn and a molecular weight of 1286.84 g/mol. Its IUPAC name is (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol.

Molecular Properties

Compound Name(2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol
PubChem CID10820259
Molecular FormulaC66H134O8Si4Sn
Molecular Weight1286.84 g/mol
Exact Mass1286.82
IUPAC Name(2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol
SMILESCCCC[Sn](/C=C/C=C(C)/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C[C@H](OC)[C@H]1O[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@H]1O)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C54H107O8Si4.3C4H9.Sn/c1-30-31-37(2)38(3)34-39(4)46(62-66(28,29)52(16,17)18)41(6)43(60-64(24,25)50(10,11)12)35-44(56-21)47-48(55)53(19,20)54(59-47)36-45(61-65(26,27)51(13,14)15)40(5)42(58-54)32-33-57-63(22,23)49(7,8)9;3*1-3-4-2;/h1,30-31,34,39-48,55H,32-33,35-36H2,2-29H3;3*1,3-4H2,2H3;/b30-1?,37-31+,38-34+;;;;/t39-,40-,41+,42+,43+,44+,45-,46-,47-,48+,54-;;;;/m1..../s1
InChIKeyDFPFGDLNIHQXEV-CCYJZOGMSA-N
XLogP19.99
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001286.84
LogP ≤ 519.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol?
The IUPAC name of (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol (CID 10820259) is (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol.
What is the SMILES notation for (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol?
The canonical SMILES for (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol is CCCC[Sn](/C=C/C=C(C)/C(C)=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C[C@H](OC)[C@H]1O[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@H]1O)O[Si](C)(C)C(C)(C)C)(CCCC)CCCC.
What is the InChIKey of (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol?
The InChIKey is DFPFGDLNIHQXEV-CCYJZOGMSA-N. The full InChI is InChI=1S/C54H107O8Si4.3C4H9.Sn/c1-30-31-37(2)38(3)34-39(4)46(62-66(28,29)52(16,17)18)41(6)43(60-64(24,25)50(10,11)12)35-44(56-21)47-48(55)53(19,20)54(59-47)36-45(61-65(26,27)51(13,14)15)40(5)42(58-54)32-33-57-63(22,23)49(7,8)9;3*1-3-4-2;/h1,30-31,34,39-48,55H,32-33,35-36H2,2-29H3;3*1,3-4H2,2H3;/b30-1?,37-31+,38-34+;;;;/t39-,40-,41+,42+,43+,44+,45-,46-,47-,48+,54-;;;;/m1..../s1.
What are the key properties of (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol?
(2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol has a molecular weight of 1286.84 g/mol, XLogP of 19.99, 30 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,7R,8R,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methoxy-4,6,8,9-tetramethyl-12-tributylstannyldodeca-7,9,11-trienyl]-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-ol is sourced from PubChem (CID 10820259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).