(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

C37H72O5Si2 — CID 135021871

IUPAC(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
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C37H72O5Si2/c1-12-21-32-25-28(8)24-31(11)36(42-44(16-5,17-6)18-7)35(41-43(13-2,14-3)15-4)27-33-26-30(10)34(39-33)23-20-19-22-29(9)37(38)40-32/h29-36H,8,12-27H2,1-7,9-11H3/t29-,30-,31+,32+,33+,34-,35-,36-/m0/s1
InChIKeyAERDUSHDEPMDDX-CKEWZNFZSA-N
MW653.15 g/mol
LogP10.85
Rot. Bonds12

About (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

(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 (PubChem CID 135021871) has the molecular formula C37H72O5Si2 and a molecular weight of 653.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135021871
Molecular FormulaC37H72O5Si2
Molecular Weight653.15 g/mol
Exact Mass652.49
IUPAC Name(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
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C37H72O5Si2/c1-12-21-32-25-28(8)24-31(11)36(42-44(16-5,17-6)18-7)35(41-43(13-2,14-3)15-4)27-33-26-30(10)34(39-33)23-20-19-22-29(9)37(38)40-32/h29-36H,8,12-27H2,1-7,9-11H3/t29-,30-,31+,32+,33+,34-,35-,36-/m0/s1
InChIKeyAERDUSHDEPMDDX-CKEWZNFZSA-N
XLogP10.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.15
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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)-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
(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
(4R,5S)-5-[(1R)-2-methylidenecyclopentyl]-4-[(1R)-3-methyl-1-trimethylsilyloxybut-3-enyl]oxolan-2-one
CID 11438672
(4S,5R)-5-[(1S)-2-methylidenecyclopentyl]-4-[(1S)-3-methyl-1-triethylsilyloxybut-3-enyl]oxolan-2-one
CID 11667718
[(6R,9S)-9-[(3S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methylundecanoyl]oxy-2-methyldodec-11-en-6-yl] (3S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methylundecanoate
CID 25023050

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](C)C1)C[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is AERDUSHDEPMDDX-CKEWZNFZSA-N. The full InChI is InChI=1S/C37H72O5Si2/c1-12-21-32-25-28(8)24-31(11)36(42-44(16-5,17-6)18-7)35(41-43(13-2,14-3)15-4)27-33-26-30(10)34(39-33)23-20-19-22-29(9)37(38)40-32/h29-36H,8,12-27H2,1-7,9-11H3/t29-,30-,31+,32+,33+,34-,35-,36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 653.15 g/mol, XLogP of 10.85, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135021871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).