[(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C30H36O6Si — CID 101256997

IUPAC[(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C30H36O6Si/c1-23(31)33-22-29-28(35-24(2)32)20-19-25(36-29)14-12-13-21-34-37(30(3,4)5,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-11,15-20,25,28-29H,13,21-22H2,1-5H3/t25-,28+,29-/m1/s1
InChIKeyTYTPZWKHNNMYFB-QUFBTCJSSA-N
MW520.70 g/mol
LogP3.77
Rot. Bonds8

About [(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101256997) has the molecular formula C30H36O6Si and a molecular weight of 520.70 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101256997
Molecular FormulaC30H36O6Si
Molecular Weight520.70 g/mol
Exact Mass520.23
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C30H36O6Si/c1-23(31)33-22-29-28(35-24(2)32)20-19-25(36-29)14-12-13-21-34-37(30(3,4)5,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-11,15-20,25,28-29H,13,21-22H2,1-5H3/t25-,28+,29-/m1/s1
InChIKeyTYTPZWKHNNMYFB-QUFBTCJSSA-N
XLogP3.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6S)-3-acetyloxy-6-(4-phenylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636320
[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101038645
[(2R,3S,6S)-3-acetyloxy-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11350347
[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134864349
[(2R,3R,6S)-3-acetyloxy-6-[2-(2-fluorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441059
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
tert-butyl-[4-(3-methyloxiran-2-yl)but-3-ynoxy]-diphenylsilane
CID 73192940
[(2R,3S,6R)-3-acetyloxy-6-cyano-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10955640
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 50937055
[(2R,3S,6S)-3-acetyloxy-6-[2-(3-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441036
[(2R,3R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 11730884
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 101256997) is [(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is TYTPZWKHNNMYFB-QUFBTCJSSA-N. The full InChI is InChI=1S/C30H36O6Si/c1-23(31)33-22-29-28(35-24(2)32)20-19-25(36-29)14-12-13-21-34-37(30(3,4)5,26-15-8-6-9-16-26)27-17-10-7-11-18-27/h6-11,15-20,25,28-29H,13,21-22H2,1-5H3/t25-,28+,29-/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 520.70 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-[4-[tert-butyl(diphenyl)silyl]oxybut-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101256997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).