(2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol

C18H18BrNO5 — CID 25271059

IUPAC(2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol
SMILESCc1oc([C@@H]2OC[C@@H](O)[C@H]2O)cc1C1=NOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H18BrNO5/c1-9-12(6-16(24-9)18-17(22)14(21)8-23-18)13-7-15(25-20-13)10-2-4-11(19)5-3-10/h2-6,14-15,17-18,21-22H,7-8H2,1H3/t14-,15?,17-,18+/m1/s1
InChIKeyZQPZFFQTSUHBSN-DUZACMNTSA-N
MW408.25 g/mol
LogP3.01
Rot. Bonds3

About (2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol

(2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol (PubChem CID 25271059) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is (2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol
PubChem CID25271059
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name(2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol
SMILESCc1oc([C@@H]2OC[C@@H](O)[C@H]2O)cc1C1=NOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H18BrNO5/c1-9-12(6-16(24-9)18-17(22)14(21)8-23-18)13-7-15(25-20-13)10-2-4-11(19)5-3-10/h2-6,14-15,17-18,21-22H,7-8H2,1H3/t14-,15?,17-,18+/m1/s1
InChIKeyZQPZFFQTSUHBSN-DUZACMNTSA-N
XLogP3.01
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol (CID 25271059) is (2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol is Cc1oc([C@@H]2OC[C@@H](O)[C@H]2O)cc1C1=NOC(c2ccc(Br)cc2)C1.
What is the InChIKey of (2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol?
The InChIKey is ZQPZFFQTSUHBSN-DUZACMNTSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-9-12(6-16(24-9)18-17(22)14(21)8-23-18)13-7-15(25-20-13)10-2-4-11(19)5-3-10/h2-6,14-15,17-18,21-22H,7-8H2,1H3/t14-,15?,17-,18+/m1/s1.
What are the key properties of (2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol?
(2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol has a molecular weight of 408.25 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[4-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-methylfuran-2-yl]oxolane-3,4-diol is sourced from PubChem (CID 25271059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).