(2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile

C52H97NO8Si3 — CID 10724562

IUPAC(2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile
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)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)[C@H]1O[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO)O2)C(C)(C)[C@H]1O
InChIInChI=1S/C52H97NO8Si3/c1-35(28-30-53)26-25-27-36(2)37(3)32-38(4)45(61-64(23,24)50(13,14)15)40(6)42(59-62(19,20)48(7,8)9)33-43(56-18)46-47(55)51(16,17)52(58-46)34-44(39(5)41(57-52)29-31-54)60-63(21,22)49(10,11)12/h25-28,32,38-47,54-55H,29,31,33-34H2,1-24H3/b26-25+,35-28-,36-27+,37-32+/t38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,52-/m1/s1
InChIKeyIWVLVTJAJZALFR-VGVGFQCGSA-N
MW948.60 g/mol
LogP13.04
Rot. Bonds19

About (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile

(2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile (PubChem CID 10724562) has the molecular formula C52H97NO8Si3 and a molecular weight of 948.60 g/mol. Its IUPAC name is (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile.

Molecular Properties

Compound Name(2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile
PubChem CID10724562
Molecular FormulaC52H97NO8Si3
Molecular Weight948.60 g/mol
Exact Mass947.65
IUPAC Name(2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile
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)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)[C@H]1O[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO)O2)C(C)(C)[C@H]1O
InChIInChI=1S/C52H97NO8Si3/c1-35(28-30-53)26-25-27-36(2)37(3)32-38(4)45(61-64(23,24)50(13,14)15)40(6)42(59-62(19,20)48(7,8)9)33-43(56-18)46-47(55)51(16,17)52(58-46)34-44(39(5)41(57-52)29-31-54)60-63(21,22)49(10,11)12/h25-28,32,38-47,54-55H,29,31,33-34H2,1-24H3/b26-25+,35-28-,36-27+,37-32+/t38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,52-/m1/s1
InChIKeyIWVLVTJAJZALFR-VGVGFQCGSA-N
XLogP13.04
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.60
LogP ≤ 513.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile?
The IUPAC name of (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile (CID 10724562) is (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile.
What is the SMILES notation for (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile?
The canonical SMILES for (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile 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)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)[C@H]1O[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO)O2)C(C)(C)[C@H]1O.
What is the InChIKey of (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile?
The InChIKey is IWVLVTJAJZALFR-VGVGFQCGSA-N. The full InChI is InChI=1S/C52H97NO8Si3/c1-35(28-30-53)26-25-27-36(2)37(3)32-38(4)45(61-64(23,24)50(13,14)15)40(6)42(59-62(19,20)48(7,8)9)33-43(56-18)46-47(55)51(16,17)52(58-46)34-44(39(5)41(57-52)29-31-54)60-63(21,22)49(10,11)12/h25-28,32,38-47,54-55H,29,31,33-34H2,1-24H3/b26-25+,35-28-,36-27+,37-32+/t38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,52-/m1/s1.
What are the key properties of (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile?
(2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile has a molecular weight of 948.60 g/mol, XLogP of 13.04, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E,8E,10R,11R,12S,13S,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-9-(2-hydroxyethyl)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-15-methoxy-3,7,8,10,12-pentamethylpentadeca-2,4,6,8-tetraenenitrile is sourced from PubChem (CID 10724562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).