(4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one

C26H46O3Si — CID 11553843

IUPAC(4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one
SMILESCCC(=O)[C@H](CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)COCc1ccccc1
InChIInChI=1S/C26H46O3Si/c1-10-23(24(27)11-2)25(29-30(8,9)26(5,6)7)21(4)17-20(3)18-28-19-22-15-13-12-14-16-22/h12-16,20-21,23,25H,10-11,17-19H2,1-9H3/t20-,21+,23+,25+/m1/s1
InChIKeyGYISBSPZDHDHQE-RLOMUNTMSA-N
MW434.74 g/mol
LogP7.26
Rot. Bonds13

About (4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one

(4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one (PubChem CID 11553843) has the molecular formula C26H46O3Si and a molecular weight of 434.74 g/mol. Its IUPAC name is (4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one.

Molecular Properties

Compound Name(4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one
PubChem CID11553843
Molecular FormulaC26H46O3Si
Molecular Weight434.74 g/mol
Exact Mass434.32
IUPAC Name(4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one
SMILESCCC(=O)[C@H](CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)COCc1ccccc1
InChIInChI=1S/C26H46O3Si/c1-10-23(24(27)11-2)25(29-30(8,9)26(5,6)7)21(4)17-20(3)18-28-19-22-15-13-12-14-16-22/h12-16,20-21,23,25H,10-11,17-19H2,1-9H3/t20-,21+,23+,25+/m1/s1
InChIKeyGYISBSPZDHDHQE-RLOMUNTMSA-N
XLogP7.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.74
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one?
The IUPAC name of (4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one (CID 11553843) is (4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one.
What is the SMILES notation for (4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one?
The canonical SMILES for (4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one is CCC(=O)[C@H](CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)COCc1ccccc1.
What is the InChIKey of (4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one?
The InChIKey is GYISBSPZDHDHQE-RLOMUNTMSA-N. The full InChI is InChI=1S/C26H46O3Si/c1-10-23(24(27)11-2)25(29-30(8,9)26(5,6)7)21(4)17-20(3)18-28-19-22-15-13-12-14-16-22/h12-16,20-21,23,25H,10-11,17-19H2,1-9H3/t20-,21+,23+,25+/m1/s1.
What are the key properties of (4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one?
(4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one has a molecular weight of 434.74 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-6,8-dimethyl-9-phenylmethoxynonan-3-one is sourced from PubChem (CID 11553843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).