1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one

C18H36O4Si — CID 11002455

IUPAC1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one
SMILESCC1OCC[C@@H](CC(=O)CCO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C18H36O4Si/c1-13(2)23(14(3)4,15(5)6)21-11-8-17(19)12-18-9-10-20-16(7)22-18/h13-16,18H,8-12H2,1-7H3/t16?,18-/m0/s1
InChIKeyAXIPXJWAFQWFAG-DAFXYXGESA-N
MW344.57 g/mol
LogP4.68
Rot. Bonds9

About 1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one

1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one (PubChem CID 11002455) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is 1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one.

Molecular Properties

Compound Name1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one
PubChem CID11002455
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one
SMILESCC1OCC[C@@H](CC(=O)CCO[Si](C(C)C)(C(C)C)C(C)C)O1
InChIInChI=1S/C18H36O4Si/c1-13(2)23(14(3)4,15(5)6)21-11-8-17(19)12-18-9-10-20-16(7)22-18/h13-16,18H,8-12H2,1-7H3/t16?,18-/m0/s1
InChIKeyAXIPXJWAFQWFAG-DAFXYXGESA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S)-2-(1,3-dioxolan-2-ylmethyl)-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-4-one
CID 134931600
(2R,6S)-2-(1,3-dioxolan-2-ylmethyl)-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-4-one
CID 134931828
(4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-one
CID 145864775
2-((2R,4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)acetaldehyde
CID 145864778
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
CID 10019424
1-(6-Methoxyoxan-2-yl)-5-trimethylsilylpentan-2-one
CID 23514765
trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(oxan-2-yloxy)cyclohexan-1-one
CID 69112787
(2R,6S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 10544284
methyl 2-[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 10593720
(2R,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 10806199
1-[(4S)-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one
CID 10980440
2-[(4R,6R)-2,2-dimethyl-6-[4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxan-4-yl]acetaldehyde
CID 11200031

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one?
The IUPAC name of 1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one (CID 11002455) is 1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one.
What is the SMILES notation for 1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one?
The canonical SMILES for 1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one is CC1OCC[C@@H](CC(=O)CCO[Si](C(C)C)(C(C)C)C(C)C)O1.
What is the InChIKey of 1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one?
The InChIKey is AXIPXJWAFQWFAG-DAFXYXGESA-N. The full InChI is InChI=1S/C18H36O4Si/c1-13(2)23(14(3)4,15(5)6)21-11-8-17(19)12-18-9-10-20-16(7)22-18/h13-16,18H,8-12H2,1-7H3/t16?,18-/m0/s1.
What are the key properties of 1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one?
1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one has a molecular weight of 344.57 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-methyl-1,3-dioxan-4-yl]-4-tri(propan-2-yl)silyloxybutan-2-one is sourced from PubChem (CID 11002455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).