(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one

C29H44O7Si — CID 24865505

IUPAC(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one
SMILESCOCO[C@@H]([C@H](C)C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](OCOC)C(C)=O
InChIInChI=1S/C29H44O7Si/c1-22(27(34-20-32-6)28(23(2)30)35-21-33-7)18-24(31)19-36-37(29(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22,24,27-28,31H,18-21H2,1-7H3/t22-,24+,27+,28+/m1/s1
InChIKeyIGHUQAGHAKWDDU-OEZPAIJMSA-N
MW532.75 g/mol
LogP3.52
Rot. Bonds16

About (3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one

(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one (PubChem CID 24865505) has the molecular formula C29H44O7Si and a molecular weight of 532.75 g/mol. Its IUPAC name is (3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one
PubChem CID24865505
Molecular FormulaC29H44O7Si
Molecular Weight532.75 g/mol
Exact Mass532.29
IUPAC Name(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one
SMILESCOCO[C@@H]([C@H](C)C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](OCOC)C(C)=O
InChIInChI=1S/C29H44O7Si/c1-22(27(34-20-32-6)28(23(2)30)35-21-33-7)18-24(31)19-36-37(29(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22,24,27-28,31H,18-21H2,1-7H3/t22-,24+,27+,28+/m1/s1
InChIKeyIGHUQAGHAKWDDU-OEZPAIJMSA-N
XLogP3.52
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.75
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one?
The IUPAC name of (3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one (CID 24865505) is (3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one.
What is the SMILES notation for (3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one?
The canonical SMILES for (3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one is COCO[C@@H]([C@H](C)C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](OCOC)C(C)=O.
What is the InChIKey of (3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one?
The InChIKey is IGHUQAGHAKWDDU-OEZPAIJMSA-N. The full InChI is InChI=1S/C29H44O7Si/c1-22(27(34-20-32-6)28(23(2)30)35-21-33-7)18-24(31)19-36-37(29(3,4)5,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,22,24,27-28,31H,18-21H2,1-7H3/t22-,24+,27+,28+/m1/s1.
What are the key properties of (3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one?
(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one has a molecular weight of 532.75 g/mol, XLogP of 3.52, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-3,4-bis(methoxymethoxy)-5-methyloctan-2-one is sourced from PubChem (CID 24865505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).