(1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one

C30H54O6Si — CID 72700972

IUPAC(1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@H](C[C@@H]2C)C[C@H]2O[C@@]2([Si](C)(OCC)OCC)[C@H](C)C1
InChIInChI=1S/C30H54O6Si/c1-9-14-25-18-21(4)17-24(7)30(37(8,32-10-2)33-11-3)28(36-30)20-26-19-23(6)27(34-26)16-13-12-15-22(5)29(31)35-25/h22-28H,4,9-20H2,1-3,5-8H3/t22-,23-,24+,25+,26+,27-,28+,30+/m0/s1
InChIKeyDCFATQLEQSJFMZ-WOJXUFOLSA-N
MW538.84 g/mol
LogP6.89
Rot. Bonds7

About (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one

(1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one (PubChem CID 72700972) has the molecular formula C30H54O6Si and a molecular weight of 538.84 g/mol. Its IUPAC name is (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one.

Molecular Properties

Compound Name(1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one
PubChem CID72700972
Molecular FormulaC30H54O6Si
Molecular Weight538.84 g/mol
Exact Mass538.37
IUPAC Name(1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@H](C[C@@H]2C)C[C@H]2O[C@@]2([Si](C)(OCC)OCC)[C@H](C)C1
InChIInChI=1S/C30H54O6Si/c1-9-14-25-18-21(4)17-24(7)30(37(8,32-10-2)33-11-3)28(36-30)20-26-19-23(6)27(34-26)16-13-12-15-22(5)29(31)35-25/h22-28H,4,9-20H2,1-3,5-8H3/t22-,23-,24+,25+,26+,27-,28+,30+/m0/s1
InChIKeyDCFATQLEQSJFMZ-WOJXUFOLSA-N
XLogP6.89
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.84
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one with MolForge

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Related Compounds

(1S,6S,9R,13R,14R,15R,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328657
(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328658
(1S,6S,9R,13R,14S,15S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 56954377
(1S,6S,9R,13R,14S,15S,17R,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-14,15-bis(triethylsilyloxy)-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 135021871
(1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 135021872
(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
CID 135070796
ethyl (1R,2R,3R)-2-(2-methylprop-2-enyl)-3-[4-tri(propan-2-yl)silyloxybutyl]cyclopropane-1-carboxylate
CID 138979451
(1S,6S,9R,13R,14Z,17R,19S)-14-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 72700970
(1S,6S,9R,13R,14Z,17R,19S)-15-[diethoxy(methyl)silyl]-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
CID 72700971
5-(2-Methylidenecyclopentyl)-4-(3-methyl-1-trimethylsilyloxybut-3-enyl)oxolan-2-one
CID 72961771
5-(2-Methylidenecyclopentyl)-4-(1-trimethylsilyloxybut-3-enyl)oxolan-2-one
CID 142668020
[(3S,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-formylnon-1-en-4-yl] acetate
CID 11175729

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one?
The IUPAC name of (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one (CID 72700972) is (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one.
What is the SMILES notation for (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one?
The canonical SMILES for (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@H](C[C@@H]2C)C[C@H]2O[C@@]2([Si](C)(OCC)OCC)[C@H](C)C1.
What is the InChIKey of (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one?
The InChIKey is DCFATQLEQSJFMZ-WOJXUFOLSA-N. The full InChI is InChI=1S/C30H54O6Si/c1-9-14-25-18-21(4)17-24(7)30(37(8,32-10-2)33-11-3)28(36-30)20-26-19-23(6)27(34-26)16-13-12-15-22(5)29(31)35-25/h22-28H,4,9-20H2,1-3,5-8H3/t22-,23-,24+,25+,26+,27-,28+,30+/m0/s1.
What are the key properties of (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one?
(1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one has a molecular weight of 538.84 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one is sourced from PubChem (CID 72700972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).