(2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione

C25H48N2O5Si3 — CID 11376152

IUPAC(2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C[Si](C)(C)c3cc(=O)[nH]c(=O)n3[C@@]2(C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48N2O5Si3/c1-23(2,3)34(10,11)30-15-17-21(32-35(12,13)24(4,5)6)25(7)18(31-17)16-33(8,9)20-14-19(28)26-22(29)27(20)25/h14,17-18,21H,15-16H2,1-13H3,(H,26,28,29)/t17-,18+,21-,25-/m1/s1
InChIKeyQLLAJAMLTCOWBG-ONFALJKLSA-N
MW540.93 g/mol
LogP4.36
Rot. Bonds5

About (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione

(2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione (PubChem CID 11376152) has the molecular formula C25H48N2O5Si3 and a molecular weight of 540.93 g/mol. Its IUPAC name is (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione.

Molecular Properties

Compound Name(2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione
PubChem CID11376152
Molecular FormulaC25H48N2O5Si3
Molecular Weight540.93 g/mol
Exact Mass540.29
IUPAC Name(2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C[Si](C)(C)c3cc(=O)[nH]c(=O)n3[C@@]2(C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48N2O5Si3/c1-23(2,3)34(10,11)30-15-17-21(32-35(12,13)24(4,5)6)25(7)18(31-17)16-33(8,9)20-14-19(28)26-22(29)27(20)25/h14,17-18,21H,15-16H2,1-13H3,(H,26,28,29)/t17-,18+,21-,25-/m1/s1
InChIKeyQLLAJAMLTCOWBG-ONFALJKLSA-N
XLogP4.36
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.93
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione?
The IUPAC name of (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione (CID 11376152) is (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione.
What is the SMILES notation for (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione?
The canonical SMILES for (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C[Si](C)(C)c3cc(=O)[nH]c(=O)n3[C@@]2(C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione?
The InChIKey is QLLAJAMLTCOWBG-ONFALJKLSA-N. The full InChI is InChI=1S/C25H48N2O5Si3/c1-23(2,3)34(10,11)30-15-17-21(32-35(12,13)24(4,5)6)25(7)18(31-17)16-33(8,9)20-14-19(28)26-22(29)27(20)25/h14,17-18,21H,15-16H2,1-13H3,(H,26,28,29)/t17-,18+,21-,25-/m1/s1.
What are the key properties of (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione?
(2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione has a molecular weight of 540.93 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,8,8-trimethyl-5-oxa-1,12-diaza-8-silatricyclo[7.4.0.02,6]tridec-9-ene-11,13-dione is sourced from PubChem (CID 11376152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).