(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione

C30H54O6Si — CID 134939081

IUPAC(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione
SMILESCCC[C@@H]1CC(=O)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H]2C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O1)O2
InChIInChI=1S/C30H54O6Si/c1-10-13-24-18-23(31)16-22(4)28(36-37(8,9)30(5,6)7)26(32)19-25-17-21(3)27(34-25)15-12-11-14-20(2)29(33)35-24/h20-22,24-25,27-28H,10-19H2,1-9H3/t20-,21-,22+,24+,25+,27-,28-/m0/s1
InChIKeyDONGTVPVQNAYQF-CUVCNJFMSA-N
MW538.84 g/mol
LogP7.04
Rot. Bonds4

About (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione

(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione (PubChem CID 134939081) has the molecular formula C30H54O6Si and a molecular weight of 538.84 g/mol. Its IUPAC name is (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione.

Molecular Properties

Compound Name(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione
PubChem CID134939081
Molecular FormulaC30H54O6Si
Molecular Weight538.84 g/mol
Exact Mass538.37
IUPAC Name(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione
SMILESCCC[C@@H]1CC(=O)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H]2C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O1)O2
InChIInChI=1S/C30H54O6Si/c1-10-13-24-18-23(31)16-22(4)28(36-37(8,9)30(5,6)7)26(32)19-25-17-21(3)27(34-25)15-12-11-14-20(2)29(33)35-24/h20-22,24-25,27-28H,10-19H2,1-9H3/t20-,21-,22+,24+,25+,27-,28-/m0/s1
InChIKeyDONGTVPVQNAYQF-CUVCNJFMSA-N
XLogP7.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.84
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione with MolForge

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Related Compounds

4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-3-(6-methylheptanoyl)oxolan-2-one
CID 11348848
Methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclopentyl]heptanoate
CID 56991414
Methyl 9-[tert-butyl(dimethyl)silyl]oxy-2-(oxolan-2-yl)nonanoate
CID 70021597
(3R,5R)-3-(2-methylpropyl)-5-[(2R)-2-triethylsilyloxypropyl]oxolan-2-one
CID 90961288
(3R,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(2-methylpropyl)oxolan-2-one
CID 91803244
(4R)-4-((tert-butyldimethylsilyl)oxy)-6-methyl-7-oxooctyl pivalate
CID 131749866
[4-[Tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxooctyl] 2,2-dimethylpropanoate
CID 173579895
3-[1-[Dimethyl(propan-2-yloxy)silyl]octyl]oxolane-2,5-dione
CID 173892248
Tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-3-oxooctanoate
CID 177962075
(4S)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(6-methylheptanoyl)oxolan-2-one
CID 10738825
methyl 7-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclopentyl]heptanoate
CID 11046516
(1S,6S,9R,13R,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,14-trione
CID 11786007

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione?
The IUPAC name of (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione (CID 134939081) is (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione.
What is the SMILES notation for (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione?
The canonical SMILES for (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione is CCC[C@@H]1CC(=O)C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)C[C@H]2C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O1)O2.
What is the InChIKey of (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione?
The InChIKey is DONGTVPVQNAYQF-CUVCNJFMSA-N. The full InChI is InChI=1S/C30H54O6Si/c1-10-13-24-18-23(31)16-22(4)28(36-37(8,9)30(5,6)7)26(32)19-25-17-21(3)27(34-25)15-12-11-14-20(2)29(33)35-24/h20-22,24-25,27-28H,10-19H2,1-9H3/t20-,21-,22+,24+,25+,27-,28-/m0/s1.
What are the key properties of (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione?
(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione has a molecular weight of 538.84 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,11,15-trione is sourced from PubChem (CID 134939081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).