[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate

C21H28O7S — CID 145129125

IUPAC[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](SCCc2ccccc2)C(OC(C)=O)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C21H28O7S/c1-13-19(26-15(3)23)18(12-25-14(2)22)28-21(20(13)27-16(4)24)29-11-10-17-8-6-5-7-9-17/h5-9,13,18-21H,10-12H2,1-4H3/t13?,18?,19-,20?,21-/m1/s1
InChIKeyNTRURFRMKVVBJN-GPGUURKWSA-N
MW424.52 g/mol
LogP2.75
Rot. Bonds8

About [(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate

[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 145129125) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
PubChem CID145129125
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Name[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](SCCc2ccccc2)C(OC(C)=O)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C21H28O7S/c1-13-19(26-15(3)23)18(12-25-14(2)22)28-21(20(13)27-16(4)24)29-11-10-17-8-6-5-7-9-17/h5-9,13,18-21H,10-12H2,1-4H3/t13?,18?,19-,20?,21-/m1/s1
InChIKeyNTRURFRMKVVBJN-GPGUURKWSA-N
XLogP2.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpropanoic acid
CID 170092418
[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate
CID 59002366
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate
CID 129148687
[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 145129074
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 172642177
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
CID 126497699
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate
CID 102459873
[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate
CID 149390549

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate (CID 145129125) is [(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](SCCc2ccccc2)C(OC(C)=O)C(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate?
The InChIKey is NTRURFRMKVVBJN-GPGUURKWSA-N. The full InChI is InChI=1S/C21H28O7S/c1-13-19(26-15(3)23)18(12-25-14(2)22)28-21(20(13)27-16(4)24)29-11-10-17-8-6-5-7-9-17/h5-9,13,18-21H,10-12H2,1-4H3/t13?,18?,19-,20?,21-/m1/s1.
What are the key properties of [(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate?
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 424.52 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 145129125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).