methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate

C26H52O6Si2 — CID 155725441

IUPACmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCOC(=O)/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O6Si2/c1-19(16-14-15-17-23(27)28-9)29-24-22(32-34(12,13)26(6,7)8)18-21(20(2)30-24)31-33(10,11)25(3,4)5/h15,17,19-22,24H,14,16,18H2,1-13H3/b17-15+/t19-,20+,21-,22-,24-/m1/s1
InChIKeyLLDXLGFUDHDISL-QGKNABGUSA-N
MW516.87 g/mol
LogP6.82
Rot. Bonds10

About methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate

methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate (PubChem CID 155725441) has the molecular formula C26H52O6Si2 and a molecular weight of 516.87 g/mol. Its IUPAC name is methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
PubChem CID155725441
Molecular FormulaC26H52O6Si2
Molecular Weight516.87 g/mol
Exact Mass516.33
IUPAC Namemethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate
SMILESCOC(=O)/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O6Si2/c1-19(16-14-15-17-23(27)28-9)29-24-22(32-34(12,13)26(6,7)8)18-21(20(2)30-24)31-33(10,11)25(3,4)5/h15,17,19-22,24H,14,16,18H2,1-13H3/b17-15+/t19-,20+,21-,22-,24-/m1/s1
InChIKeyLLDXLGFUDHDISL-QGKNABGUSA-N
XLogP6.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.87
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
The IUPAC name of methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate (CID 155725441) is methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate is COC(=O)/C=C/CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
The InChIKey is LLDXLGFUDHDISL-QGKNABGUSA-N. The full InChI is InChI=1S/C26H52O6Si2/c1-19(16-14-15-17-23(27)28-9)29-24-22(32-34(12,13)26(6,7)8)18-21(20(2)30-24)31-33(10,11)25(3,4)5/h15,17,19-22,24H,14,16,18H2,1-13H3/b17-15+/t19-,20+,21-,22-,24-/m1/s1.
What are the key properties of methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate?
methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate has a molecular weight of 516.87 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 155725441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).