(1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one

C21H36O5Si — CID 11014778

IUPAC(1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@]3(C)O[C@]213
InChIInChI=1S/C21H36O5Si/c1-12-13-9-10-19(5)15(25-27(7,8)18(2,3)4)11-14(22)20(6)21(19,26-20)16(13)24-17(12)23/h12-16,22H,9-11H2,1-8H3/t12-,13-,14-,15+,16-,19-,20-,21+/m0/s1
InChIKeyMMTAALKMBIIYTM-LYEGGWQISA-N
MW396.60 g/mol
LogP3.65
Rot. Bonds2

About (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one

(1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one (PubChem CID 11014778) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one
PubChem CID11014778
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name(1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@]3(C)O[C@]213
InChIInChI=1S/C21H36O5Si/c1-12-13-9-10-19(5)15(25-27(7,8)18(2,3)4)11-14(22)20(6)21(19,26-20)16(13)24-17(12)23/h12-16,22H,9-11H2,1-8H3/t12-,13-,14-,15+,16-,19-,20-,21+/m0/s1
InChIKeyMMTAALKMBIIYTM-LYEGGWQISA-N
XLogP3.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one with MolForge

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Related Compounds

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CID 101673683
(1R,2S,5S,6R,7S,9R,13R)-7-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
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CID 14357583
[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylpentanoate
CID 162816870
[(1S,2S,5S,8R,9R,10S,12R,14S)-10-hydroxy-5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-8-yl] 3-methylbutanoate
CID 162816872
(1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
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4,5-Dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
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methyl (1aS,2S,2aS,6aS,7R,7aR)-2-hydroxy-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene-7-carboxylate
CID 134872616
6-(Hydroxymethyl)-5a,9b-dimethyl-7-triethylsilyloxy-1,2,3a,4,5,6,7,8,9,9a-decahydrobenzo[e][1]benzofuran-2-carboxylic acid
CID 162402327

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one?
The IUPAC name of (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one (CID 11014778) is (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one.
What is the SMILES notation for (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one?
The canonical SMILES for (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@]3(C)O[C@]213.
What is the InChIKey of (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one?
The InChIKey is MMTAALKMBIIYTM-LYEGGWQISA-N. The full InChI is InChI=1S/C21H36O5Si/c1-12-13-9-10-19(5)15(25-27(7,8)18(2,3)4)11-14(22)20(6)21(19,26-20)16(13)24-17(12)23/h12-16,22H,9-11H2,1-8H3/t12-,13-,14-,15+,16-,19-,20-,21+/m0/s1.
What are the key properties of (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one?
(1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one has a molecular weight of 396.60 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,9S,10R,12S,13S)-10-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecan-4-one is sourced from PubChem (CID 11014778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).