[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate

C27H32O6Si — CID 140772716

IUPAC[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
SMILESC#C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H32O6Si/c1-7-23-24(33-26(32-20(3)29)25(23)31-19(2)28)18-30-34(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h1,8-17,23-26H,18H2,2-6H3/t23-,24-,25-,26?/m1/s1
InChIKeyYFFFIVDOBUQDSY-NITSXXPLSA-N
MW480.63 g/mol
LogP3.03
Rot. Bonds7

About [(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate

[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate (PubChem CID 140772716) has the molecular formula C27H32O6Si and a molecular weight of 480.63 g/mol. Its IUPAC name is [(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
PubChem CID140772716
Molecular FormulaC27H32O6Si
Molecular Weight480.63 g/mol
Exact Mass480.20
IUPAC Name[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
SMILESC#C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H32O6Si/c1-7-23-24(33-26(32-20(3)29)25(23)31-19(2)28)18-30-34(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h1,8-17,23-26H,18H2,2-6H3/t23-,24-,25-,26?/m1/s1
InChIKeyYFFFIVDOBUQDSY-NITSXXPLSA-N
XLogP3.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 91077201
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(dimethylamino)oxolan-2-yl] acetate
CID 10718012
[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 50937055
[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-yl] acetate
CID 10792833
[(3R,4R,5R)-2-acetyloxy-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 101108425
[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
CID 101050608
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 101063849

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate (CID 140772716) is [(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate is C#C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate?
The InChIKey is YFFFIVDOBUQDSY-NITSXXPLSA-N. The full InChI is InChI=1S/C27H32O6Si/c1-7-23-24(33-26(32-20(3)29)25(23)31-19(2)28)18-30-34(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h1,8-17,23-26H,18H2,2-6H3/t23-,24-,25-,26?/m1/s1.
What are the key properties of [(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate?
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate has a molecular weight of 480.63 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate is sourced from PubChem (CID 140772716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).