[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate

C27H29BrO11 — CID 67131622

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)(c2ccc(Br)c(COc3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H29BrO11/c1-15(29)34-14-23-24(36-16(2)30)25(37-17(3)31)26(38-18(4)32)27(33,39-23)20-10-11-22(28)19(12-20)13-35-21-8-6-5-7-9-21/h5-12,23-26,33H,13-14H2,1-4H3/t23-,24-,25+,26-,27?/m1/s1
InChIKeyFHHFHTVVNNDWOH-MZIUKZFCSA-N
MW609.42 g/mol
LogP2.93
Rot. Bonds9

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate (PubChem CID 67131622) has the molecular formula C27H29BrO11 and a molecular weight of 609.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate
PubChem CID67131622
Molecular FormulaC27H29BrO11
Molecular Weight609.42 g/mol
Exact Mass608.09
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)(c2ccc(Br)c(COc3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H29BrO11/c1-15(29)34-14-23-24(36-16(2)30)25(37-17(3)31)26(38-18(4)32)27(33,39-23)20-10-11-22(28)19(12-20)13-35-21-8-6-5-7-9-21/h5-12,23-26,33H,13-14H2,1-4H3/t23-,24-,25+,26-,27?/m1/s1
InChIKeyFHHFHTVVNNDWOH-MZIUKZFCSA-N
XLogP2.93
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate
CID 71117768
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-cyano-3-fluorophenyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 67131557
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 140524198
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131388
[(2R,3R,4S,5R)-6-[3-(bromomethyl)-4-(cyanomethyl)phenyl]-3,4,5-tris[(2-deuterioacetyl)oxy]-6-hydroxyoxan-2-yl]methyl 2-deuterioacetate
CID 141451778
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(oxan-4-yloxy)phenyl]methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131587
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)methyl]-5-hydroxy-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 66968973
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 86602787
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-fluoro-3-[1-phenyl-3-tri(propan-2-yl)silylprop-2-ynyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 123462576
methane;sulfane;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 158248126
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-cyano-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 66965707
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate (CID 67131622) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(O)(c2ccc(Br)c(COc3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is FHHFHTVVNNDWOH-MZIUKZFCSA-N. The full InChI is InChI=1S/C27H29BrO11/c1-15(29)34-14-23-24(36-16(2)30)25(37-17(3)31)26(38-18(4)32)27(33,39-23)20-10-11-22(28)19(12-20)13-35-21-8-6-5-7-9-21/h5-12,23-26,33H,13-14H2,1-4H3/t23-,24-,25+,26-,27?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 609.42 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 67131622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).