[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate

C24H27BrO10 — CID 134835764

IUPAC[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](CC(=O)/C=C/c2ccc(Br)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27BrO10/c1-13(26)31-12-21-23(33-15(3)28)24(34-16(4)29)22(32-14(2)27)20(35-21)11-19(30)10-7-17-5-8-18(25)9-6-17/h5-10,20-24H,11-12H2,1-4H3/b10-7+/t20-,21?,22?,23+,24?/m0/s1
InChIKeyCPOLLHQHGAAYEH-BTIPFUKZSA-N
MW555.37 g/mol
LogP2.55
Rot. Bonds9

About [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate

[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (PubChem CID 134835764) has the molecular formula C24H27BrO10 and a molecular weight of 555.37 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
PubChem CID134835764
Molecular FormulaC24H27BrO10
Molecular Weight555.37 g/mol
Exact Mass554.08
IUPAC Name[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](CC(=O)/C=C/c2ccc(Br)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27BrO10/c1-13(26)31-12-21-23(33-15(3)28)24(34-16(4)29)22(32-14(2)27)20(35-21)11-19(30)10-7-17-5-8-18(25)9-6-17/h5-10,20-24H,11-12H2,1-4H3/b10-7+/t20-,21?,22?,23+,24?/m0/s1
InChIKeyCPOLLHQHGAAYEH-BTIPFUKZSA-N
XLogP2.55
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate (CID 134835764) is [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](CC(=O)/C=C/c2ccc(Br)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
The InChIKey is CPOLLHQHGAAYEH-BTIPFUKZSA-N. The full InChI is InChI=1S/C24H27BrO10/c1-13(26)31-12-21-23(33-15(3)28)24(34-16(4)29)22(32-14(2)27)20(35-21)11-19(30)10-7-17-5-8-18(25)9-6-17/h5-10,20-24H,11-12H2,1-4H3/b10-7+/t20-,21?,22?,23+,24?/m0/s1.
What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate?
[(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate has a molecular weight of 555.37 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134835764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).