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

C19H22BrNO7S — CID 148701273

IUPAC[(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate
SMILESC=NC1C(OC(C)=O)[C@@H](Sc2cccc(Br)c2)OC(COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22BrNO7S/c1-10(22)25-9-15-17(26-11(2)23)16(21-4)18(27-12(3)24)19(28-15)29-14-7-5-6-13(20)8-14/h5-8,15-19H,4,9H2,1-3H3/t15?,16?,17-,18?,19+/m0/s1
InChIKeyNVKHCNTYJXJEJA-RFFDILEWSA-N
MW488.36 g/mol
LogP2.76
Rot. Bonds7

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

[(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate (PubChem CID 148701273) has the molecular formula C19H22BrNO7S and a molecular weight of 488.36 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate
PubChem CID148701273
Molecular FormulaC19H22BrNO7S
Molecular Weight488.36 g/mol
Exact Mass487.03
IUPAC Name[(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate
SMILESC=NC1C(OC(C)=O)[C@@H](Sc2cccc(Br)c2)OC(COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22BrNO7S/c1-10(22)25-9-15-17(26-11(2)23)16(21-4)18(27-12(3)24)19(28-15)29-14-7-5-6-13(20)8-14/h5-8,15-19H,4,9H2,1-3H3/t15?,16?,17-,18?,19+/m0/s1
InChIKeyNVKHCNTYJXJEJA-RFFDILEWSA-N
XLogP2.76
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122443372
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(5-bromo-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468230
[(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 145128855
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 13384945
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate (CID 148701273) is [(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate is C=NC1C(OC(C)=O)[C@@H](Sc2cccc(Br)c2)OC(COC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate?
The InChIKey is NVKHCNTYJXJEJA-RFFDILEWSA-N. The full InChI is InChI=1S/C19H22BrNO7S/c1-10(22)25-9-15-17(26-11(2)23)16(21-4)18(27-12(3)24)19(28-15)29-14-7-5-6-13(20)8-14/h5-8,15-19H,4,9H2,1-3H3/t15?,16?,17-,18?,19+/m0/s1.
What are the key properties of [(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate?
[(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate has a molecular weight of 488.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,5-diacetyloxy-6-(3-bromophenyl)sulfanyl-4-(methylideneamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 148701273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).