(3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one

C19H32O3Si — CID 100967302

IUPAC(3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one
SMILESCC(=O)[C@](C)([C@@H](C)O)[Si@@](C)(COCc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H32O3Si/c1-15(20)19(6,16(2)21)23(7,18(3,4)5)14-22-13-17-11-9-8-10-12-17/h8-12,15,20H,13-14H2,1-7H3/t15-,19+,23+/m1/s1
InChIKeyLDPCFZVUIOYQNX-VVWXKSFDSA-N
MW336.55 g/mol
LogP4.35
Rot. Bonds7

About (3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one

(3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one (PubChem CID 100967302) has the molecular formula C19H32O3Si and a molecular weight of 336.55 g/mol. Its IUPAC name is (3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one
PubChem CID100967302
Molecular FormulaC19H32O3Si
Molecular Weight336.55 g/mol
Exact Mass336.21
IUPAC Name(3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one
SMILESCC(=O)[C@](C)([C@@H](C)O)[Si@@](C)(COCc1ccccc1)C(C)(C)C
InChIInChI=1S/C19H32O3Si/c1-15(20)19(6,16(2)21)23(7,18(3,4)5)14-22-13-17-11-9-8-10-12-17/h8-12,15,20H,13-14H2,1-7H3/t15-,19+,23+/m1/s1
InChIKeyLDPCFZVUIOYQNX-VVWXKSFDSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2S)-2-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-3-methylpent-3-en-2-ol
CID 100967279
(E,2S)-2-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]pent-3-en-2-ol
CID 100967276
(E,2S)-2-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]pent-3-en-2-ol
CID 11098826
(2R)-4-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]oxybutan-2-ol
CID 101190578
acetic acid;phenylmethoxymethylbenzene
CID 175214238
(3S,4R)-3-[tert-butyl(dimethyl)silyl]-4-hydroxy-3-methylpentan-2-one
CID 100967271
(2S,3R)-3-fluoro-3-methyl-4-phenylmethoxybutan-2-ol
CID 121002722
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one
CID 71514831
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one?
The IUPAC name of (3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one (CID 100967302) is (3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one.
What is the SMILES notation for (3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one?
The canonical SMILES for (3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one is CC(=O)[C@](C)([C@@H](C)O)[Si@@](C)(COCc1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one?
The InChIKey is LDPCFZVUIOYQNX-VVWXKSFDSA-N. The full InChI is InChI=1S/C19H32O3Si/c1-15(20)19(6,16(2)21)23(7,18(3,4)5)14-22-13-17-11-9-8-10-12-17/h8-12,15,20H,13-14H2,1-7H3/t15-,19+,23+/m1/s1.
What are the key properties of (3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one?
(3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one has a molecular weight of 336.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]-4-hydroxy-3-methylpentan-2-one is sourced from PubChem (CID 100967302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).