[(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate

C30H30O5S — CID 102305405

IUPAC[(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESC#C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1COC(C)=O
InChIInChI=1S/C30H30O5S/c1-3-26-27(21-32-22(2)31)35-30(36-25-17-11-6-12-18-25)29(34-20-24-15-9-5-10-16-24)28(26)33-19-23-13-7-4-8-14-23/h1,4-18,26-30H,19-21H2,2H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyVLVYJJMQNLWUOT-CMPUJJQDSA-N
MW502.63 g/mol
LogP5.49
Rot. Bonds10

About [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 102305405) has the molecular formula C30H30O5S and a molecular weight of 502.63 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID102305405
Molecular FormulaC30H30O5S
Molecular Weight502.63 g/mol
Exact Mass502.18
IUPAC Name[(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESC#C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1COC(C)=O
InChIInChI=1S/C30H30O5S/c1-3-26-27(21-32-22(2)31)35-30(36-25-17-11-6-12-18-25)29(34-20-24-15-9-5-10-16-24)28(26)33-19-23-13-7-4-8-14-23/h1,4-18,26-30H,19-21H2,2H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyVLVYJJMQNLWUOT-CMPUJJQDSA-N
XLogP5.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3R,4S,5R,6R)-6-acetylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 14802769
[(2R,3R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-2-yl]methyl acetate
CID 100979557
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
CID 71613613

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 102305405) is [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate is C#C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is VLVYJJMQNLWUOT-CMPUJJQDSA-N. The full InChI is InChI=1S/C30H30O5S/c1-3-26-27(21-32-22(2)31)35-30(36-25-17-11-6-12-18-25)29(34-20-24-15-9-5-10-16-24)28(26)33-19-23-13-7-4-8-14-23/h1,4-18,26-30H,19-21H2,2H3/t26-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 502.63 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3-ethynyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 102305405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).