(2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one

C22H38O4Si — CID 52951902

IUPAC(2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H](C[C@@H]2CC(C)=CC(=O)O2)O1
InChIInChI=1S/C22H38O4Si/c1-15(2)11-20(26-27(7,8)22(4,5)6)19-10-9-17(24-19)14-18-12-16(3)13-21(23)25-18/h11,13,17-20H,9-10,12,14H2,1-8H3/t17-,18+,19-,20-/m1/s1
InChIKeyKDLCJSJORDFKCO-IYWMVGAKSA-N
MW394.63 g/mol
LogP5.54
Rot. Bonds6

About (2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one

(2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 52951902) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID52951902
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H](C[C@@H]2CC(C)=CC(=O)O2)O1
InChIInChI=1S/C22H38O4Si/c1-15(2)11-20(26-27(7,8)22(4,5)6)19-10-9-17(24-19)14-18-12-16(3)13-21(23)25-18/h11,13,17-20H,9-10,12,14H2,1-8H3/t17-,18+,19-,20-/m1/s1
InChIKeyKDLCJSJORDFKCO-IYWMVGAKSA-N
XLogP5.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.63
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetate
CID 9823928
(2S)-3-methyl-2-[(1R,2R)-2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-2H-furan-5-one
CID 10862237
octyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate
CID 101185873
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-methyl-3-prop-2-enyl-2H-furan-5-one
CID 44817643
methyl (E)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]pent-2-enoate
CID 101383531
[(1S,2R,3R,4E)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethylidene-3-methoxycyclohexyl] acetate
CID 101857320
methyl (2Z)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
CID 101954341
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
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497
ethyl (2Z,4E)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]-3-methylhexa-2,4-dienoate
CID 135024280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one (CID 52951902) is (2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one is CC(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H](C[C@@H]2CC(C)=CC(=O)O2)O1.
What is the InChIKey of (2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is KDLCJSJORDFKCO-IYWMVGAKSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-15(2)11-20(26-27(7,8)22(4,5)6)19-10-9-17(24-19)14-18-12-16(3)13-21(23)25-18/h11,13,17-20H,9-10,12,14H2,1-8H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of (2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one?
(2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 394.63 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]oxolan-2-yl]methyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 52951902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).