(4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one

C37H58O4Si2 — CID 59051908

IUPAC(4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one
SMILESC/C(=C\CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1OC(=O)C[C@H](C(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H58O4Si2/c1-28(2)32-27-33(38)40-34(35(32)41-42(10,11)36(4,5)6)29(3)21-15-14-20-26-39-43(37(7,8)9,30-22-16-12-17-23-30)31-24-18-13-19-25-31/h12-13,16-19,21-25,28,32,34-35H,14-15,20,26-27H2,1-11H3/b29-21+/t32-,34+,35-/m1/s1
InChIKeyVYWAABXEZWSGFF-KCVNJBKNSA-N
MW623.04 g/mol
LogP8.66
Rot. Bonds12

About (4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one

(4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one (PubChem CID 59051908) has the molecular formula C37H58O4Si2 and a molecular weight of 623.04 g/mol. Its IUPAC name is (4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one
PubChem CID59051908
Molecular FormulaC37H58O4Si2
Molecular Weight623.04 g/mol
Exact Mass622.39
IUPAC Name(4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one
SMILESC/C(=C\CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1OC(=O)C[C@H](C(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H58O4Si2/c1-28(2)32-27-33(38)40-34(35(32)41-42(10,11)36(4,5)6)29(3)21-15-14-20-26-39-43(37(7,8)9,30-22-16-12-17-23-30)31-24-18-13-19-25-31/h12-13,16-19,21-25,28,32,34-35H,14-15,20,26-27H2,1-11H3/b29-21+/t32-,34+,35-/m1/s1
InChIKeyVYWAABXEZWSGFF-KCVNJBKNSA-N
XLogP8.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.04
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one?
The IUPAC name of (4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one (CID 59051908) is (4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one.
What is the SMILES notation for (4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one?
The canonical SMILES for (4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one is C/C(=C\CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1OC(=O)C[C@H](C(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one?
The InChIKey is VYWAABXEZWSGFF-KCVNJBKNSA-N. The full InChI is InChI=1S/C37H58O4Si2/c1-28(2)32-27-33(38)40-34(35(32)41-42(10,11)36(4,5)6)29(3)21-15-14-20-26-39-43(37(7,8)9,30-22-16-12-17-23-30)31-24-18-13-19-25-31/h12-13,16-19,21-25,28,32,34-35H,14-15,20,26-27H2,1-11H3/b29-21+/t32-,34+,35-/m1/s1.
What are the key properties of (4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one?
(4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one has a molecular weight of 623.04 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one is sourced from PubChem (CID 59051908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).