(3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one

C22H32O7Si — CID 135022461

IUPAC(3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
SMILESCO[C@]12CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(c3ccccc3)OCC1O2
InChIInChI=1S/C22H32O7Si/c1-21(2,3)30(5,6)29-18-17-15(28-22(24-4)12-16(23)26-19(18)22)13-25-20(27-17)14-10-8-7-9-11-14/h7-11,15,17-20H,12-13H2,1-6H3/t15?,17-,18?,19?,20?,22+/m1/s1
InChIKeyNIVICVYMDWUJJU-IHBHQRHSSA-N
MW436.58 g/mol
LogP3.55
Rot. Bonds4

About (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one

(3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one (PubChem CID 135022461) has the molecular formula C22H32O7Si and a molecular weight of 436.58 g/mol. Its IUPAC name is (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one.

Molecular Properties

Compound Name(3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
PubChem CID135022461
Molecular FormulaC22H32O7Si
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name(3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
SMILESCO[C@]12CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(c3ccccc3)OCC1O2
InChIInChI=1S/C22H32O7Si/c1-21(2,3)30(5,6)29-18-17-15(28-22(24-4)12-16(23)26-19(18)22)13-25-20(27-17)14-10-8-7-9-11-14/h7-11,15,17-20H,12-13H2,1-6H3/t15?,17-,18?,19?,20?,22+/m1/s1
InChIKeyNIVICVYMDWUJJU-IHBHQRHSSA-N
XLogP3.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one with MolForge

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Related Compounds

methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
methyl 3-[(2R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-phenylmethoxyethylidene)oxan-2-yl]-3-hydroxypropanoate
CID 44347070
benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 70671788
benzyl (3aR,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 117883505
methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
CID 10006696
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
(5R)-2,2-diethyl-5-[(R)-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-trimethylsilyloxymethyl]-1,3-dioxolan-4-one
CID 11125275
(E)-2-[(4S,6R)-6-[(2S)-2,4-bis(phenylmethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)propyl]-1,3-dioxolan-2-yl]-2-methylhex-4-en-3-one
CID 11216570
(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
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128
ethyl 2-[(2R,4aR,6S,7R,8aS)-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
CID 11370682
ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate
CID 11385147

Frequently Asked Questions

What is the IUPAC name of (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
The IUPAC name of (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one (CID 135022461) is (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one.
What is the SMILES notation for (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
The canonical SMILES for (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one is CO[C@]12CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(c3ccccc3)OCC1O2.
What is the InChIKey of (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
The InChIKey is NIVICVYMDWUJJU-IHBHQRHSSA-N. The full InChI is InChI=1S/C22H32O7Si/c1-21(2,3)30(5,6)29-18-17-15(28-22(24-4)12-16(23)26-19(18)22)13-25-20(27-17)14-10-8-7-9-11-14/h7-11,15,17-20H,12-13H2,1-6H3/t15?,17-,18?,19?,20?,22+/m1/s1.
What are the key properties of (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one?
(3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one has a molecular weight of 436.58 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one is sourced from PubChem (CID 135022461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).