(2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one

C26H46O4Si — CID 11597594

IUPAC(2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one
SMILESCC[C@@H](C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](C)C[C@@H](C)COCc1ccccc1
InChIInChI=1S/C26H46O4Si/c1-10-23(25(28)21(4)30-31(8,9)26(5,6)7)24(27)20(3)16-19(2)17-29-18-22-14-12-11-13-15-22/h11-15,19-21,23-24,27H,10,16-18H2,1-9H3/t19-,20+,21+,23-,24+/m1/s1
InChIKeyOEYWCSNMHBVIMT-OWDINHDYSA-N
MW450.74 g/mol
LogP6.23
Rot. Bonds13

About (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one

(2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one (PubChem CID 11597594) has the molecular formula C26H46O4Si and a molecular weight of 450.74 g/mol. Its IUPAC name is (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one.

Molecular Properties

Compound Name(2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one
PubChem CID11597594
Molecular FormulaC26H46O4Si
Molecular Weight450.74 g/mol
Exact Mass450.32
IUPAC Name(2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one
SMILESCC[C@@H](C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](C)C[C@@H](C)COCc1ccccc1
InChIInChI=1S/C26H46O4Si/c1-10-23(25(28)21(4)30-31(8,9)26(5,6)7)24(27)20(3)16-19(2)17-29-18-22-14-12-11-13-15-22/h11-15,19-21,23-24,27H,10,16-18H2,1-9H3/t19-,20+,21+,23-,24+/m1/s1
InChIKeyOEYWCSNMHBVIMT-OWDINHDYSA-N
XLogP6.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.74
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,5R)-5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid
CID 10479487
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1-phenylpentan-3-one
CID 10638570
(1S,4S)-1-hydroxy-1-phenyl-4-phenylmethoxypentan-3-one
CID 10708184
(1R,4S)-1-hydroxy-1-phenyl-4-phenylmethoxypentan-3-one
CID 10731773
(4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-phenylbutan-2-one
CID 101075438
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
benzyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-oxohexanoate
CID 10872222
(4S)-Benzyl 4-((tert-butyldimethylsilyl)oxy)-2,5-dimethyl-3-oxohexanoate
CID 11760648
(2S,3S,5S)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid
CID 13817932
(7R,9R)-9-methyl-10-phenylmethoxy-7-triethylsilyloxydec-1-en-3-one
CID 46176723
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxyhexyl)-3-[(E)-4-phenylmethoxybut-1-enyl]cyclopentan-1-one
CID 5469506
methyl 3-[(2R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-phenylmethoxyethylidene)oxan-2-yl]-3-hydroxypropanoate
CID 44347070

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one?
The IUPAC name of (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one (CID 11597594) is (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one.
What is the SMILES notation for (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one?
The canonical SMILES for (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one is CC[C@@H](C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](C)C[C@@H](C)COCc1ccccc1.
What is the InChIKey of (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one?
The InChIKey is OEYWCSNMHBVIMT-OWDINHDYSA-N. The full InChI is InChI=1S/C26H46O4Si/c1-10-23(25(28)21(4)30-31(8,9)26(5,6)7)24(27)20(3)16-19(2)17-29-18-22-14-12-11-13-15-22/h11-15,19-21,23-24,27H,10,16-18H2,1-9H3/t19-,20+,21+,23-,24+/m1/s1.
What are the key properties of (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one?
(2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one has a molecular weight of 450.74 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-5-hydroxy-6,8-dimethyl-9-phenylmethoxynonan-3-one is sourced from PubChem (CID 11597594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).