methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate

C35H64O7Si — CID 11786915

IUPACmethyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
SMILESC=C[C@H]1OC(C)(C)O[C@H](C[C@@H](C)C(O)C(=C)C[C@@H]2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)OC)O2)C1(C)C
InChIInChI=1S/C35H64O7Si/c1-16-30-34(11,12)31(41-35(13,14)40-30)18-25(9)33(37)24(8)17-27-19-29(26(10)28(39-27)20-32(36)38-15)42-43(21(2)3,22(4)5)23(6)7/h16,21-23,25-31,33,37H,1,8,17-20H2,2-7,9-15H3/t25-,26+,27-,28+,29+,30-,31-,33?/m1/s1
InChIKeyMIQSSDAFTIINSD-OJIOEHAQSA-N
MW624.98 g/mol
LogP7.97
Rot. Bonds14

About methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate

methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate (PubChem CID 11786915) has the molecular formula C35H64O7Si and a molecular weight of 624.98 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
PubChem CID11786915
Molecular FormulaC35H64O7Si
Molecular Weight624.98 g/mol
Exact Mass624.44
IUPAC Namemethyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
SMILESC=C[C@H]1OC(C)(C)O[C@H](C[C@@H](C)C(O)C(=C)C[C@@H]2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)OC)O2)C1(C)C
InChIInChI=1S/C35H64O7Si/c1-16-30-34(11,12)31(41-35(13,14)40-30)18-25(9)33(37)24(8)17-27-19-29(26(10)28(39-27)20-32(36)38-15)42-43(21(2)3,22(4)5)23(6)7/h16,21-23,25-31,33,37H,1,8,17-20H2,2-7,9-15H3/t25-,26+,27-,28+,29+,30-,31-,33?/m1/s1
InChIKeyMIQSSDAFTIINSD-OJIOEHAQSA-N
XLogP7.97
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.98
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate (CID 11786915) is methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate is C=C[C@H]1OC(C)(C)O[C@H](C[C@@H](C)C(O)C(=C)C[C@@H]2C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)OC)O2)C1(C)C.
What is the InChIKey of methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?
The InChIKey is MIQSSDAFTIINSD-OJIOEHAQSA-N. The full InChI is InChI=1S/C35H64O7Si/c1-16-30-34(11,12)31(41-35(13,14)40-30)18-25(9)33(37)24(8)17-27-19-29(26(10)28(39-27)20-32(36)38-15)42-43(21(2)3,22(4)5)23(6)7/h16,21-23,25-31,33,37H,1,8,17-20H2,2-7,9-15H3/t25-,26+,27-,28+,29+,30-,31-,33?/m1/s1.
What are the key properties of methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?
methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate has a molecular weight of 624.98 g/mol, XLogP of 7.97, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4S,6R)-6-[(4R)-5-[(4R,6R)-6-ethenyl-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-3-hydroxy-4-methyl-2-methylidenepentyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate is sourced from PubChem (CID 11786915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).