[(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate

C19H22BrFO7S — CID 145128855

IUPAC[(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)C(OC(C)=O)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C19H22BrFO7S/c1-9-17(26-11(3)23)16(8-25-10(2)22)28-19(18(9)27-12(4)24)29-13-5-6-15(21)14(20)7-13/h5-7,9,16-19H,8H2,1-4H3/t9?,16?,17-,18?,19-/m1/s1
InChIKeyPKVVISVEKKGLQZ-RFMAOCFFSA-N
MW493.35 g/mol
LogP3.47
Rot. Bonds6

About [(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate

[(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate (PubChem CID 145128855) has the molecular formula C19H22BrFO7S and a molecular weight of 493.35 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
PubChem CID145128855
Molecular FormulaC19H22BrFO7S
Molecular Weight493.35 g/mol
Exact Mass492.03
IUPAC Name[(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)C(OC(C)=O)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C19H22BrFO7S/c1-9-17(26-11(3)23)16(8-25-10(2)22)28-19(18(9)27-12(4)24)29-13-5-6-15(21)14(20)7-13/h5-7,9,16-19H,8H2,1-4H3/t9?,16?,17-,18?,19-/m1/s1
InChIKeyPKVVISVEKKGLQZ-RFMAOCFFSA-N
XLogP3.47
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 145129074
[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 167603645
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate
CID 148701273
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(5-bromo-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468230
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate
CID 161027448
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-aminophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 54099602

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate (CID 145128855) is [(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc(F)c(Br)c2)C(OC(C)=O)C(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate?
The InChIKey is PKVVISVEKKGLQZ-RFMAOCFFSA-N. The full InChI is InChI=1S/C19H22BrFO7S/c1-9-17(26-11(3)23)16(8-25-10(2)22)28-19(18(9)27-12(4)24)29-13-5-6-15(21)14(20)7-13/h5-7,9,16-19H,8H2,1-4H3/t9?,16?,17-,18?,19-/m1/s1.
What are the key properties of [(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate?
[(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate has a molecular weight of 493.35 g/mol, XLogP of 3.47, 6 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-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 145128855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).