5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one

C37H76O6Si4 — CID 14561927

IUPAC5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one
SMILESCC/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=C(C)C(=O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C37H76O6Si4/c1-23-24-25-29(42-46(19,20)35(9,10)11)31(43-47(21,22)36(12,13)14)30-28(2)32(38)37(41-30,26-39-44(15,16)33(3,4)5)27-40-45(17,18)34(6,7)8/h24-25,29,31H,23,26-27H2,1-22H3/b25-24-/t29-,31-/m0/s1
InChIKeyQPEGNOLAQRFWOK-HXAPPUSTSA-N
MW729.35 g/mol
LogP11.39
Rot. Bonds14

About 5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one

5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one (PubChem CID 14561927) has the molecular formula C37H76O6Si4 and a molecular weight of 729.35 g/mol. Its IUPAC name is 5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one.

Molecular Properties

Compound Name5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one
PubChem CID14561927
Molecular FormulaC37H76O6Si4
Molecular Weight729.35 g/mol
Exact Mass728.47
IUPAC Name5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one
SMILESCC/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=C(C)C(=O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C37H76O6Si4/c1-23-24-25-29(42-46(19,20)35(9,10)11)31(43-47(21,22)36(12,13)14)30-28(2)32(38)37(41-30,26-39-44(15,16)33(3,4)5)27-40-45(17,18)34(6,7)8/h24-25,29,31H,23,26-27H2,1-22H3/b25-24-/t29-,31-/m0/s1
InChIKeyQPEGNOLAQRFWOK-HXAPPUSTSA-N
XLogP11.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.35
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one?
The IUPAC name of 5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one (CID 14561927) is 5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one.
What is the SMILES notation for 5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one?
The canonical SMILES for 5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one is CC/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1=C(C)C(=O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one?
The InChIKey is QPEGNOLAQRFWOK-HXAPPUSTSA-N. The full InChI is InChI=1S/C37H76O6Si4/c1-23-24-25-29(42-46(19,20)35(9,10)11)31(43-47(21,22)36(12,13)14)30-28(2)32(38)37(41-30,26-39-44(15,16)33(3,4)5)27-40-45(17,18)34(6,7)8/h24-25,29,31H,23,26-27H2,1-22H3/b25-24-/t29-,31-/m0/s1.
What are the key properties of 5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one?
5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one has a molecular weight of 729.35 g/mol, XLogP of 11.39, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z,1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]hex-3-enyl]-2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylfuran-3-one is sourced from PubChem (CID 14561927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).