(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one

C29H50O5Si — CID 58710978

IUPAC(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one
SMILESCC1(C)O[C@@H]2C3C(C(=O)C(C)(O)[C@@]4(C)C3CC[C@@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCCCC3[C@H]2O1
InChIInChI=1S/C29H50O5Si/c1-25(2,3)35(9,10)34-19-15-14-17-20-21(24(30)29(8,31)28(17,19)7)27(6)16-12-11-13-18(27)22-23(20)33-26(4,5)32-22/h17-23,31H,11-16H2,1-10H3/t17?,18?,19-,20?,21?,22+,23+,27-,28-,29?/m0/s1
InChIKeyCDZOJPYJKOKITC-OWOKUQRISA-N
MW506.80 g/mol
LogP6.09
Rot. Bonds2

About (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one

(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one (PubChem CID 58710978) has the molecular formula C29H50O5Si and a molecular weight of 506.80 g/mol. Its IUPAC name is (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one.

Molecular Properties

Compound Name(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one
PubChem CID58710978
Molecular FormulaC29H50O5Si
Molecular Weight506.80 g/mol
Exact Mass506.34
IUPAC Name(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one
SMILESCC1(C)O[C@@H]2C3C(C(=O)C(C)(O)[C@@]4(C)C3CC[C@@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCCCC3[C@H]2O1
InChIInChI=1S/C29H50O5Si/c1-25(2,3)35(9,10)34-19-15-14-17-20-21(24(30)29(8,31)28(17,19)7)27(6)16-12-11-13-18(27)22-23(20)33-26(4,5)32-22/h17-23,31H,11-16H2,1-10H3/t17?,18?,19-,20?,21?,22+,23+,27-,28-,29?/m0/s1
InChIKeyCDZOJPYJKOKITC-OWOKUQRISA-N
XLogP6.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one with MolForge

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Related Compounds

(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
CID 172961554
(12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol
CID 54266103
(12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
CID 54455516
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
(2'S,3aS,4R,6R,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopentane]-6-ol
CID 11573754
lithium;(2R,6R,11S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,11,12,16-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-10-en-9-one;carbanide;copper(1+)
CID 161009095
(2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol
CID 91426759
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
(2R,9S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 91579202
(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
tert-butyl-dimethyl-(4-methylidenespiro[4.4]nonan-1-yl)oxysilane
CID 171844194
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764

Frequently Asked Questions

What is the IUPAC name of (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one?
The IUPAC name of (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one (CID 58710978) is (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one.
What is the SMILES notation for (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one?
The canonical SMILES for (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one is CC1(C)O[C@@H]2C3C(C(=O)C(C)(O)[C@@]4(C)C3CC[C@@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCCCC3[C@H]2O1.
What is the InChIKey of (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one?
The InChIKey is CDZOJPYJKOKITC-OWOKUQRISA-N. The full InChI is InChI=1S/C29H50O5Si/c1-25(2,3)35(9,10)34-19-15-14-17-20-21(24(30)29(8,31)28(17,19)7)27(6)16-12-11-13-18(27)22-23(20)33-26(4,5)32-22/h17-23,31H,11-16H2,1-10H3/t17?,18?,19-,20?,21?,22+,23+,27-,28-,29?/m0/s1.
What are the key properties of (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one?
(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one has a molecular weight of 506.80 g/mol, XLogP of 6.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one is sourced from PubChem (CID 58710978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).