[(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C27H33BrO7 — CID 50992827

IUPAC[(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOC[C@H]1O[C@H](Br)[C@H](OC(=O)/C=C/c2ccc(OCC=C)cc2)[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C27H33BrO7/c1-5-15-30-19-22-24(32-17-7-3)25(33-18-8-4)26(27(28)34-22)35-23(29)14-11-20-9-12-21(13-10-20)31-16-6-2/h5-14,22,24-27H,1-4,15-19H2/b14-11+/t22-,24-,25+,26-,27+/m1/s1
InChIKeyYCRRMKVKXQYCOO-HHIPGFGOSA-N
MW549.46 g/mol
LogP4.64
Rot. Bonds16

About [(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 50992827) has the molecular formula C27H33BrO7 and a molecular weight of 549.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID50992827
Molecular FormulaC27H33BrO7
Molecular Weight549.46 g/mol
Exact Mass548.14
IUPAC Name[(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOC[C@H]1O[C@H](Br)[C@H](OC(=O)/C=C/c2ccc(OCC=C)cc2)[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C27H33BrO7/c1-5-15-30-19-22-24(32-17-7-3)25(33-18-8-4)26(27(28)34-22)35-23(29)14-11-20-9-12-21(13-10-20)31-16-6-2/h5-14,22,24-27H,1-4,15-19H2/b14-11+/t22-,24-,25+,26-,27+/m1/s1
InChIKeyYCRRMKVKXQYCOO-HHIPGFGOSA-N
XLogP4.64
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 50992827) is [(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOC[C@H]1O[C@H](Br)[C@H](OC(=O)/C=C/c2ccc(OCC=C)cc2)[C@@H](OCC=C)[C@@H]1OCC=C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is YCRRMKVKXQYCOO-HHIPGFGOSA-N. The full InChI is InChI=1S/C27H33BrO7/c1-5-15-30-19-22-24(32-17-7-3)25(33-18-8-4)26(27(28)34-22)35-23(29)14-11-20-9-12-21(13-10-20)31-16-6-2/h5-14,22,24-27H,1-4,15-19H2/b14-11+/t22-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 549.46 g/mol, XLogP of 4.64, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-bromo-4,5-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 50992827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).