(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one

C20H38O3Si — CID 135016412

IUPAC(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C20H38O3Si/c1-9-10-12-15(2)16(3)19(17-13-11-14-18(21)22-17)23-24(7,8)20(4,5)6/h11,14-17,19H,9-10,12-13H2,1-8H3/t15-,16+,17+,19-/m0/s1
InChIKeySSPAFTIZAQTRPH-FAJBIJEISA-N
MW354.61 g/mol
LogP5.71
Rot. Bonds8

About (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one

(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one (PubChem CID 135016412) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one
PubChem CID135016412
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C20H38O3Si/c1-9-10-12-15(2)16(3)19(17-13-11-14-18(21)22-17)23-24(7,8)20(4,5)6/h11,14-17,19H,9-10,12-13H2,1-8H3/t15-,16+,17+,19-/m0/s1
InChIKeySSPAFTIZAQTRPH-FAJBIJEISA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]but-2-enoate
CID 44397378
ethyl (2E,4E)-5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 88465472
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
(2R)-2-[(E,1R,2S,4R)-2,4,6-trimethyl-1-trimethylsilyloxyoct-6-enyl]-2H-furan-5-one
CID 11954682
ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 14851417
ethyl (E)-3-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]prop-2-enoate
CID 15298242
ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407
methyl (E)-3-[(2R,3R)-3-[(3R,5Z,7E,9E)-3-methyl-11-trimethylsilylundeca-5,7,9-trienyl]oxiran-2-yl]prop-2-enoate
CID 44471285
(R*)-5-((R*)-1-(tert-Butyldimethylsilyloxy)-2,2-dimethylcyclohexyl) furan-2(5H)-one
CID 46894952
ethyl (E,4R,8S)-4,8-dimethyl-9-tri(propan-2-yl)silyloxynon-2-enoate
CID 56957601
methyl (E)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]pent-2-enoate
CID 101383531
methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate
CID 102146553

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one (CID 135016412) is (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one is CCCC[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one?
The InChIKey is SSPAFTIZAQTRPH-FAJBIJEISA-N. The full InChI is InChI=1S/C20H38O3Si/c1-9-10-12-15(2)16(3)19(17-13-11-14-18(21)22-17)23-24(7,8)20(4,5)6/h11,14-17,19H,9-10,12-13H2,1-8H3/t15-,16+,17+,19-/m0/s1.
What are the key properties of (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one has a molecular weight of 354.61 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 135016412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).