[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate

C18H27BrO10 — CID 146629301

IUPAC[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCCCCBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H27BrO10/c1-10(20)25-9-14-15(26-11(2)21)16(27-12(3)22)17(28-13(4)23)18(29-14)24-8-6-5-7-19/h14-18H,5-9H2,1-4H3/t14-,15-,16+,17-,18?/m1/s1
InChIKeyFYFIHZHWASQLCK-IHAUNJBESA-N
MW483.31 g/mol
LogP1.26
Rot. Bonds10

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate (PubChem CID 146629301) has the molecular formula C18H27BrO10 and a molecular weight of 483.31 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
PubChem CID146629301
Molecular FormulaC18H27BrO10
Molecular Weight483.31 g/mol
Exact Mass482.08
IUPAC Name[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OCCCCBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H27BrO10/c1-10(20)25-9-14-15(26-11(2)21)16(27-12(3)22)17(28-13(4)23)18(29-14)24-8-6-5-7-19/h14-18H,5-9H2,1-4H3/t14-,15-,16+,17-,18?/m1/s1
InChIKeyFYFIHZHWASQLCK-IHAUNJBESA-N
XLogP1.26
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(12-bromododecoxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102078033
[3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 15298074
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 10718565
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylbutoxy)oxan-2-yl]methyl acetate
CID 10552566
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(2-bromoethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10842721
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6-iodohexoxy)oxan-2-yl]methyl acetate
CID 11444338
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102501496

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate (CID 146629301) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OCCCCBr)[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-bromobutoxy)oxan-2-yl]methyl acetate?
The InChIKey is FYFIHZHWASQLCK-IHAUNJBESA-N. The full InChI is InChI=1S/C18H27BrO10/c1-10(20)25-9-14-15(26-11(2)21)16(27-12(3)22)17(28-13(4)23)18(29-14)24-8-6-5-7-19/h14-18H,5-9H2,1-4H3/t14-,15-,16+,17-,18?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate has a molecular weight of 483.31 g/mol, XLogP of 1.26, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 146629301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).