(1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one

C21H38O5Si — CID 99961173

IUPAC(1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one
SMILESCO[C@H]1CC[C@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3CC(=O)O[C@@H]3[C@@H]2O1
InChIInChI=1S/C21H38O5Si/c1-20(2,3)27(6,7)26-15-9-8-14-12-16(22)24-18(14)19-21(4,13-15)11-10-17(23-5)25-19/h14-15,17-19H,8-13H2,1-7H3/t14-,15+,17+,18-,19-,21+/m0/s1
InChIKeyIHLRZFFYJCOWIA-ICVGXQTJSA-N
MW398.62 g/mol
LogP4.65
Rot. Bonds3

About (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one

(1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one (PubChem CID 99961173) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one.

Molecular Properties

Compound Name(1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one
PubChem CID99961173
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name(1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one
SMILESCO[C@H]1CC[C@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3CC(=O)O[C@@H]3[C@@H]2O1
InChIInChI=1S/C21H38O5Si/c1-20(2,3)27(6,7)26-15-9-8-14-12-16(22)24-18(14)19-21(4,13-15)11-10-17(23-5)25-19/h14-15,17-19H,8-13H2,1-7H3/t14-,15+,17+,18-,19-,21+/m0/s1
InChIKeyIHLRZFFYJCOWIA-ICVGXQTJSA-N
XLogP4.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 101383534
methyl (3S)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]butanoate
CID 135001185
(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one
CID 135025771
(1S,2S,6S,11R,14R)-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecane-4,9-dione
CID 15276056
Ethyl 8-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 140813871
methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoate
CID 173972263
(1S,2R,7R,9R)-12,12,14,14-tetra(propan-2-yl)-6,8,11,13,15-pentaoxa-12,14-disilatricyclo[7.6.0.02,7]pentadecan-5-one
CID 10950062
ethyl (3R)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxyoxan-2-yl]butanoate
CID 11428385
(1R,2R,3R,7S,10R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-trimethylsilylethoxymethoxy)-4-oxatricyclo[8.3.1.03,7]tetradecan-5-one
CID 99772381
(1R,2S,6R,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one
CID 99961171
methyl (2S)-3-[(2S,3S,5R)-5-methoxy-3-triethylsilyloxyoxolan-2-yl]-2-methylpropanoate
CID 101118184
(3aR,4R,5R,6R,7aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-one
CID 101777823

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one?
The IUPAC name of (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one (CID 99961173) is (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one.
What is the SMILES notation for (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one?
The canonical SMILES for (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one is CO[C@H]1CC[C@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H]3CC(=O)O[C@@H]3[C@@H]2O1.
What is the InChIKey of (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one?
The InChIKey is IHLRZFFYJCOWIA-ICVGXQTJSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-20(2,3)27(6,7)26-15-9-8-14-12-16(22)24-18(14)19-21(4,13-15)11-10-17(23-5)25-19/h14-15,17-19H,8-13H2,1-7H3/t14-,15+,17+,18-,19-,21+/m0/s1.
What are the key properties of (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one?
(1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one has a molecular weight of 398.62 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9R,11R,14R)-9-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecan-4-one is sourced from PubChem (CID 99961173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).