(2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one

C57H96O8Si2 — CID 162122260

IUPAC(2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one
SMILESCC1(C)O[C@@H]2C3=CC(=O)CC[C@]3(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]2O1.CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]3OC(C)(C)O[C@@H]3C12
InChIInChI=1S/C29H50O4Si.C28H46O4Si/c1-17-20(30)14-16-29(8)19-13-15-28(7)18(11-12-21(28)33-34(9,10)26(2,3)4)22(19)24-25(23(17)29)32-27(5,6)31-24;1-25(2,3)33(8,9)32-21-11-10-18-22-19(13-15-28(18,21)7)27(6)14-12-17(29)16-20(27)23-24(22)31-26(4,5)30-23/h17-19,21-25H,11-16H2,1-10H3;16,18-19,21-24H,10-15H2,1-9H3/t17?,18?,19?,21-,22?,23?,24+,25+,28-,29+;18?,19?,21-,22?,23+,24+,27+,28-/m00/s1
InChIKeyZHOMLXKNWYUGFO-LRLLNSIBSA-N
MW965.56 g/mol
LogP13.62
Rot. Bonds4

About (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one

(2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one (PubChem CID 162122260) has the molecular formula C57H96O8Si2 and a molecular weight of 965.56 g/mol. Its IUPAC name is (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one.

Molecular Properties

Compound Name(2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one
PubChem CID162122260
Molecular FormulaC57H96O8Si2
Molecular Weight965.56 g/mol
Exact Mass964.66
IUPAC Name(2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one
SMILESCC1(C)O[C@@H]2C3=CC(=O)CC[C@]3(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]2O1.CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]3OC(C)(C)O[C@@H]3C12
InChIInChI=1S/C29H50O4Si.C28H46O4Si/c1-17-20(30)14-16-29(8)19-13-15-28(7)18(11-12-21(28)33-34(9,10)26(2,3)4)22(19)24-25(23(17)29)32-27(5,6)31-24;1-25(2,3)33(8,9)32-21-11-10-18-22-19(13-15-28(18,21)7)27(6)14-12-17(29)16-20(27)23-24(22)31-26(4,5)30-23/h17-19,21-25H,11-16H2,1-10H3;16,18-19,21-24H,10-15H2,1-9H3/t17?,18?,19?,21-,22?,23?,24+,25+,28-,29+;18?,19?,21-,22?,23+,24+,27+,28-/m00/s1
InChIKeyZHOMLXKNWYUGFO-LRLLNSIBSA-N
XLogP13.62
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.56
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one?
The IUPAC name of (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one (CID 162122260) is (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one.
What is the SMILES notation for (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one?
The canonical SMILES for (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one is CC1(C)O[C@@H]2C3=CC(=O)CC[C@]3(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]2O1.CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4O[Si](C)(C)C(C)(C)C)C3[C@H]3OC(C)(C)O[C@@H]3C12.
What is the InChIKey of (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one?
The InChIKey is ZHOMLXKNWYUGFO-LRLLNSIBSA-N. The full InChI is InChI=1S/C29H50O4Si.C28H46O4Si/c1-17-20(30)14-16-29(8)19-13-15-28(7)18(11-12-21(28)33-34(9,10)26(2,3)4)22(19)24-25(23(17)29)32-27(5,6)31-24;1-25(2,3)33(8,9)32-21-11-10-18-22-19(13-15-28(18,21)7)27(6)14-12-17(29)16-20(27)23-24(22)31-26(4,5)30-23/h17-19,21-25H,11-16H2,1-10H3;16,18-19,21-24H,10-15H2,1-9H3/t17?,18?,19?,21-,22?,23?,24+,25+,28-,29+;18?,19?,21-,22?,23+,24+,27+,28-/m00/s1.
What are the key properties of (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one?
(2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one has a molecular weight of 965.56 g/mol, XLogP of 13.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one is sourced from PubChem (CID 162122260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).