[(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate

C16H23BrO8 — CID 67734682

IUPAC[(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate
SMILESC=CCO[C@@H](C)[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H23BrO8/c1-6-7-21-8(2)12-13(22-9(3)18)14(23-10(4)19)15(16(17)25-12)24-11(5)20/h6,8,12-16H,1,7H2,2-5H3/t8-,12+,13-,14-,15+,16?/m0/s1
InChIKeyUBDADQVWRNDNMO-ISRMOHHPSA-N
MW423.26 g/mol
LogP1.49
Rot. Bonds7

About [(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate

[(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate (PubChem CID 67734682) has the molecular formula C16H23BrO8 and a molecular weight of 423.26 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate
PubChem CID67734682
Molecular FormulaC16H23BrO8
Molecular Weight423.26 g/mol
Exact Mass422.06
IUPAC Name[(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate
SMILESC=CCO[C@@H](C)[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H23BrO8/c1-6-7-21-8(2)12-13(22-9(3)18)14(23-10(4)19)15(16(17)25-12)24-11(5)20/h6,8,12-16H,1,7H2,2-5H3/t8-,12+,13-,14-,15+,16?/m0/s1
InChIKeyUBDADQVWRNDNMO-ISRMOHHPSA-N
XLogP1.49
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
[4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate
CID 540675
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
CID 173075340
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291
methyl (2S)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
CID 129175447
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
CID 174063969
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate (CID 67734682) is [(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate is C=CCO[C@@H](C)[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate?
The InChIKey is UBDADQVWRNDNMO-ISRMOHHPSA-N. The full InChI is InChI=1S/C16H23BrO8/c1-6-7-21-8(2)12-13(22-9(3)18)14(23-10(4)19)15(16(17)25-12)24-11(5)20/h6,8,12-16H,1,7H2,2-5H3/t8-,12+,13-,14-,15+,16?/m0/s1.
What are the key properties of [(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate?
[(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate has a molecular weight of 423.26 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-3,5-diacetyloxy-2-bromo-6-[(1S)-1-prop-2-enoxyethyl]oxan-4-yl] acetate is sourced from PubChem (CID 67734682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).