methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate

C40H56O6Si — CID 46844801

IUPACmethyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@@H](CC(=O)OC)O[C@@H](c2ccccc2)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H56O6Si/c1-8-18-32(46-47(40(3,4)5,36-21-14-10-15-22-36)37-23-16-11-17-24-37)27-33(42-6)25-30(2)26-34-28-35(29-38(41)43-7)45-39(44-34)31-19-12-9-13-20-31/h9-17,19-24,30,32-35,39H,8,18,25-29H2,1-7H3/t30-,32-,33-,34+,35+,39+/m1/s1
InChIKeyVBADKATZNSIBKZ-BHKUYRFZSA-N
MW660.97 g/mol
LogP7.99
Rot. Bonds16

About methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate

methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate (PubChem CID 46844801) has the molecular formula C40H56O6Si and a molecular weight of 660.97 g/mol. Its IUPAC name is methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate
PubChem CID46844801
Molecular FormulaC40H56O6Si
Molecular Weight660.97 g/mol
Exact Mass660.38
IUPAC Namemethyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@@H](CC(=O)OC)O[C@@H](c2ccccc2)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H56O6Si/c1-8-18-32(46-47(40(3,4)5,36-21-14-10-15-22-36)37-23-16-11-17-24-37)27-33(42-6)25-30(2)26-34-28-35(29-38(41)43-7)45-39(44-34)31-19-12-9-13-20-31/h9-17,19-24,30,32-35,39H,8,18,25-29H2,1-7H3/t30-,32-,33-,34+,35+,39+/m1/s1
InChIKeyVBADKATZNSIBKZ-BHKUYRFZSA-N
XLogP7.99
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.97
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate (CID 46844801) is methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate is CCC[C@H](C[C@@H](C[C@@H](C)C[C@H]1C[C@@H](CC(=O)OC)O[C@@H](c2ccccc2)O1)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The InChIKey is VBADKATZNSIBKZ-BHKUYRFZSA-N. The full InChI is InChI=1S/C40H56O6Si/c1-8-18-32(46-47(40(3,4)5,36-21-14-10-15-22-36)37-23-16-11-17-24-37)27-33(42-6)25-30(2)26-34-28-35(29-38(41)43-7)45-39(44-34)31-19-12-9-13-20-31/h9-17,19-24,30,32-35,39H,8,18,25-29H2,1-7H3/t30-,32-,33-,34+,35+,39+/m1/s1.
What are the key properties of methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate has a molecular weight of 660.97 g/mol, XLogP of 7.99, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-2-phenyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 46844801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).