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

C30H60O6Si2 — CID 155725412

IUPACtert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate
SMILESC[C@@H]1O[C@@H](OC(C)(C)CC/C=C/C(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O6Si2/c1-22-23(35-37(13,14)28(5,6)7)21-24(36-38(15,16)29(8,9)10)26(32-22)34-30(11,12)20-18-17-19-25(31)33-27(2,3)4/h17,19,22-24,26H,18,20-21H2,1-16H3/b19-17+/t22-,23+,24+,26-/m0/s1
InChIKeyLWXZZBVMLCVSBV-KBEMVRJPSA-N
MW572.98 g/mol
LogP8.38
Rot. Bonds10

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

tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate (PubChem CID 155725412) has the molecular formula C30H60O6Si2 and a molecular weight of 572.98 g/mol. Its IUPAC name is tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate
PubChem CID155725412
Molecular FormulaC30H60O6Si2
Molecular Weight572.98 g/mol
Exact Mass572.39
IUPAC Nametert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate
SMILESC[C@@H]1O[C@@H](OC(C)(C)CC/C=C/C(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H60O6Si2/c1-22-23(35-37(13,14)28(5,6)7)21-24(36-38(15,16)29(8,9)10)26(32-22)34-30(11,12)20-18-17-19-25(31)33-27(2,3)4/h17,19,22-24,26H,18,20-21H2,1-16H3/b19-17+/t22-,23+,24+,26-/m0/s1
InChIKeyLWXZZBVMLCVSBV-KBEMVRJPSA-N
XLogP8.38
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.98
LogP ≤ 58.38
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 tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate?
The IUPAC name of tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate (CID 155725412) is tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate?
The canonical SMILES for tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate is C[C@@H]1O[C@@H](OC(C)(C)CC/C=C/C(=O)OC(C)(C)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 tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate?
The InChIKey is LWXZZBVMLCVSBV-KBEMVRJPSA-N. The full InChI is InChI=1S/C30H60O6Si2/c1-22-23(35-37(13,14)28(5,6)7)21-24(36-38(15,16)29(8,9)10)26(32-22)34-30(11,12)20-18-17-19-25(31)33-27(2,3)4/h17,19,22-24,26H,18,20-21H2,1-16H3/b19-17+/t22-,23+,24+,26-/m0/s1.
What are the key properties of tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate?
tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate has a molecular weight of 572.98 g/mol, XLogP of 8.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-[(2S,3R,5R,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]oxy-6-methylhept-2-enoate is sourced from PubChem (CID 155725412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).