(1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one

C23H32O6Si — CID 11235832

IUPAC(1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2OC(=O)C=CC[C@@H]2O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C23H32O6Si/c1-23(2,3)30(4,5)29-21-19-16(12-9-13-18(24)27-19)26-17-14-25-22(28-20(17)21)15-10-7-6-8-11-15/h6-11,13,16-17,19-22H,12,14H2,1-5H3/t16-,17+,19-,20+,21+,22+/m0/s1
InChIKeyLNGLNXIFLLHLJP-QRGGPHLOSA-N
MW432.59 g/mol
LogP4.13
Rot. Bonds3

About (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one

(1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one (PubChem CID 11235832) has the molecular formula C23H32O6Si and a molecular weight of 432.59 g/mol. Its IUPAC name is (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one.

Molecular Properties

Compound Name(1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one
PubChem CID11235832
Molecular FormulaC23H32O6Si
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name(1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2OC(=O)C=CC[C@@H]2O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C23H32O6Si/c1-23(2,3)30(4,5)29-21-19-16(12-9-13-18(24)27-19)26-17-14-25-22(28-20(17)21)15-10-7-6-8-11-15/h6-11,13,16-17,19-22H,12,14H2,1-5H3/t16-,17+,19-,20+,21+,22+/m0/s1
InChIKeyLNGLNXIFLLHLJP-QRGGPHLOSA-N
XLogP4.13
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one with MolForge

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Related Compounds

Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
(2R,4aR,6S,7S,8R,8aR)-6-allyl-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954357
Benzyl 2,3,4,6-Tetra-O-acetyl-beta-D-Glucopyranoside
CID 2728829
benzyl (E)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 44420182
benzyl (Z)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 44420192
benzyl (E)-3-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methoxy]prop-2-enoate
CID 44438941
[(2S,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (E)-3-phenylprop-2-enoate
CID 127025570
[(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (E)-3-phenylprop-2-enoate
CID 127025571
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate
CID 163044451
Benzyl 2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside
CID 3797448
(6-Allyloxy-3,4,5-tribenzyloxy-tetrahydropyran-2-yl)methoxy-tert-butyl-dimethyl-silane
CID 361712
6,7,8-Trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 302240

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one?
The IUPAC name of (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one (CID 11235832) is (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one.
What is the SMILES notation for (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one?
The canonical SMILES for (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2OC(=O)C=CC[C@@H]2O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one?
The InChIKey is LNGLNXIFLLHLJP-QRGGPHLOSA-N. The full InChI is InChI=1S/C23H32O6Si/c1-23(2,3)30(4,5)29-21-19-16(12-9-13-18(24)27-19)26-17-14-25-22(28-20(17)21)15-10-7-6-8-11-15/h6-11,13,16-17,19-22H,12,14H2,1-5H3/t16-,17+,19-,20+,21+,22+/m0/s1.
What are the key properties of (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one?
(1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one has a molecular weight of 432.59 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-12-one is sourced from PubChem (CID 11235832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).