(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione

C21H32O5Si — CID 11524007

IUPAC(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
SMILESCC1=CC[C@@]23OC(=O)C[C@@]12[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]31C
InChIInChI=1S/C21H32O5Si/c1-13-9-10-21-18(5)12-24-16(23)19(18,6)15(20(13,21)11-14(22)25-21)26-27(7,8)17(2,3)4/h9,15H,10-12H2,1-8H3/t15-,18+,19-,20-,21-/m0/s1
InChIKeyLJRDGMCHGOOMOM-YSCIFQABSA-N
MW392.57 g/mol
LogP3.98
Rot. Bonds2

About (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione

(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione (PubChem CID 11524007) has the molecular formula C21H32O5Si and a molecular weight of 392.57 g/mol. Its IUPAC name is (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
PubChem CID11524007
Molecular FormulaC21H32O5Si
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
SMILESCC1=CC[C@@]23OC(=O)C[C@@]12[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]31C
InChIInChI=1S/C21H32O5Si/c1-13-9-10-21-18(5)12-24-16(23)19(18,6)15(20(13,21)11-14(22)25-21)26-27(7,8)17(2,3)4/h9,15H,10-12H2,1-8H3/t15-,18+,19-,20-,21-/m0/s1
InChIKeyLJRDGMCHGOOMOM-YSCIFQABSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.98
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,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione with MolForge

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Related Compounds

(1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
CID 11311976
(1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
CID 102489796
(1S,2R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
CID 102489797
(2S,3R,7R,9R,11S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-14-ethenyl-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-en-5-one
CID 134839129
(4S,7S,9S,10R,11S,12R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,9,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 134945351
(4S,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,10,11-tetramethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 135028089
(4S,9S,10R,11S,12R)-9-but-2-en-2-yl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6,10,11-tetramethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
CID 135028340
(2S,3R,7R,9R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-14-ethenyl-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-en-5-one
CID 135067068
(4S,7S,8S,9R,10Z,13R)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 135068735
(1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
CID 154707116
(7R)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
CID 162416835
CID 178270082
CID 178270082

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
The IUPAC name of (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione (CID 11524007) is (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione.
What is the SMILES notation for (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
The canonical SMILES for (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione is CC1=CC[C@@]23OC(=O)C[C@@]12[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]31C.
What is the InChIKey of (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
The InChIKey is LJRDGMCHGOOMOM-YSCIFQABSA-N. The full InChI is InChI=1S/C21H32O5Si/c1-13-9-10-21-18(5)12-24-16(23)19(18,6)15(20(13,21)11-14(22)25-21)26-27(7,8)17(2,3)4/h9,15H,10-12H2,1-8H3/t15-,18+,19-,20-,21-/m0/s1.
What are the key properties of (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione has a molecular weight of 392.57 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione is sourced from PubChem (CID 11524007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).