methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate

C33H66O9Si2 — CID 54752866

IUPACmethyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate
SMILESC=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](O)[C@@H](O)[C@]1(OC)O[C@H](CC(=O)OC)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OC
InChIInChI=1S/C33H66O9Si2/c1-17-18-19-25(41-43(13,14)31(4,5)6)27(37-10)20-24(34)30(36)33(39-12)23(3)29(42-44(15,16)32(7,8)9)22(2)26(40-33)21-28(35)38-11/h17,22-27,29-30,34,36H,1,18-21H2,2-16H3/t22-,23+,24-,25-,26+,27-,29-,30+,33+/m0/s1
InChIKeyCPSZGLBLNHYSNO-OPGWPIOJSA-N
MW663.05 g/mol
LogP6.44
Rot. Bonds16

About methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate

methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate (PubChem CID 54752866) has the molecular formula C33H66O9Si2 and a molecular weight of 663.05 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate
PubChem CID54752866
Molecular FormulaC33H66O9Si2
Molecular Weight663.05 g/mol
Exact Mass662.42
IUPAC Namemethyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate
SMILESC=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](O)[C@@H](O)[C@]1(OC)O[C@H](CC(=O)OC)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OC
InChIInChI=1S/C33H66O9Si2/c1-17-18-19-25(41-43(13,14)31(4,5)6)27(37-10)20-24(34)30(36)33(39-12)23(3)29(42-44(15,16)32(7,8)9)22(2)26(40-33)21-28(35)38-11/h17,22-27,29-30,34,36H,1,18-21H2,2-16H3/t22-,23+,24-,25-,26+,27-,29-,30+,33+/m0/s1
InChIKeyCPSZGLBLNHYSNO-OPGWPIOJSA-N
XLogP6.44
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.05
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate (CID 54752866) is methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate is C=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](O)[C@@H](O)[C@]1(OC)O[C@H](CC(=O)OC)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OC.
What is the InChIKey of methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate?
The InChIKey is CPSZGLBLNHYSNO-OPGWPIOJSA-N. The full InChI is InChI=1S/C33H66O9Si2/c1-17-18-19-25(41-43(13,14)31(4,5)6)27(37-10)20-24(34)30(36)33(39-12)23(3)29(42-44(15,16)32(7,8)9)22(2)26(40-33)21-28(35)38-11/h17,22-27,29-30,34,36H,1,18-21H2,2-16H3/t22-,23+,24-,25-,26+,27-,29-,30+,33+/m0/s1.
What are the key properties of methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate?
methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate has a molecular weight of 663.05 g/mol, XLogP of 6.44, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxy-4-methoxynon-8-enyl]-6-methoxy-3,5-dimethyloxan-2-yl]acetate is sourced from PubChem (CID 54752866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).