propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate

C18H36O3Si — CID 11023957

IUPACpropan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate
SMILESC=CC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)OC(C)C
InChIInChI=1S/C18H36O3Si/c1-11-12-14(4)16(15(5)17(19)20-13(2)3)21-22(9,10)18(6,7)8/h11,13-16H,1,12H2,2-10H3/t14-,15+,16+/m1/s1
InChIKeySZNQMZODXXCSJD-PMPSAXMXSA-N
MW328.57 g/mol
LogP5.18
Rot. Bonds8

About propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate

propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate (PubChem CID 11023957) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate
PubChem CID11023957
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Namepropan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate
SMILESC=CC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)OC(C)C
InChIInChI=1S/C18H36O3Si/c1-11-12-14(4)16(15(5)17(19)20-13(2)3)21-22(9,10)18(6,7)8/h11,13-16H,1,12H2,2-10H3/t14-,15+,16+/m1/s1
InChIKeySZNQMZODXXCSJD-PMPSAXMXSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
Ethyl 2,6-dimethyl-2-prop-2-enyl-3-triethylsilyloxyhept-6-enoate
CID 10893618
ethyl (4S)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-enoate
CID 12170568
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate
CID 24881699
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]cyclopent-2-en-1-yl]acetate
CID 135082717
Ethyl 4-[1-[tert-butyl(dimethyl)silyl]ethyl]hex-5-enoate
CID 139263415
(4R,5R)-4-prop-1-en-2-yl-5-[2-tri(propan-2-yl)silyloxyethyl]oxolan-2-one
CID 10592269
Methyl 3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
CID 15599666
Diethyl 2-[7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl]propanedioate
CID 53878703
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoic acid
CID 89948722
(3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoic acid
CID 101881869

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate?
The IUPAC name of propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate (CID 11023957) is propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate.
What is the SMILES notation for propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate?
The canonical SMILES for propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate is C=CC[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate?
The InChIKey is SZNQMZODXXCSJD-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-11-12-14(4)16(15(5)17(19)20-13(2)3)21-22(9,10)18(6,7)8/h11,13-16H,1,12H2,2-10H3/t14-,15+,16+/m1/s1.
What are the key properties of propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate?
propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate has a molecular weight of 328.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhept-6-enoate is sourced from PubChem (CID 11023957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).