(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane

C18H27BrO5 — CID 167455087

IUPAC(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
SMILESC=CCOC[C@H]1O[C@H](Br)[C@H](OCC=C)[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C18H27BrO5/c1-5-9-20-13-14-15(21-10-6-2)16(22-11-7-3)17(18(19)24-14)23-12-8-4/h5-8,14-18H,1-4,9-13H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeyPTAFZDXNVJKAGB-SFFUCWETSA-N
MW403.31 g/mol
LogP3.02
Rot. Bonds13

About (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane

(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane (PubChem CID 167455087) has the molecular formula C18H27BrO5 and a molecular weight of 403.31 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
PubChem CID167455087
Molecular FormulaC18H27BrO5
Molecular Weight403.31 g/mol
Exact Mass402.10
IUPAC Name(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
SMILESC=CCOC[C@H]1O[C@H](Br)[C@H](OCC=C)[C@@H](OCC=C)[C@@H]1OCC=C
InChIInChI=1S/C18H27BrO5/c1-5-9-20-13-14-15(21-10-6-2)16(22-11-7-3)17(18(19)24-14)23-12-8-4/h5-8,14-18H,1-4,9-13H2/t14-,15-,16+,17-,18+/m1/s1
InChIKeyPTAFZDXNVJKAGB-SFFUCWETSA-N
XLogP3.02
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane?
The IUPAC name of (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane (CID 167455087) is (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane is C=CCOC[C@H]1O[C@H](Br)[C@H](OCC=C)[C@@H](OCC=C)[C@@H]1OCC=C.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane?
The InChIKey is PTAFZDXNVJKAGB-SFFUCWETSA-N. The full InChI is InChI=1S/C18H27BrO5/c1-5-9-20-13-14-15(21-10-6-2)16(22-11-7-3)17(18(19)24-14)23-12-8-4/h5-8,14-18H,1-4,9-13H2/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane?
(2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane has a molecular weight of 403.31 g/mol, XLogP of 3.02, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-bromo-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane is sourced from PubChem (CID 167455087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).