(4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol

C16H16O4 — CID 67592062

IUPAC(4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol
SMILESOc1ccc2c(c1)[C@@H](O)[C@H](Oc1ccccc1)CCO2
InChIInChI=1S/C16H16O4/c17-11-6-7-14-13(10-11)16(18)15(8-9-19-14)20-12-4-2-1-3-5-12/h1-7,10,15-18H,8-9H2/t15-,16-/m1/s1
InChIKeyVNIWFGPLAPPJDB-HZPDHXFCSA-N
MW272.30 g/mol
LogP2.66
Rot. Bonds2

About (4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol

(4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol (PubChem CID 67592062) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol.

Molecular Properties

Compound Name(4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol
PubChem CID67592062
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol
SMILESOc1ccc2c(c1)[C@@H](O)[C@H](Oc1ccccc1)CCO2
InChIInChI=1S/C16H16O4/c17-11-6-7-14-13(10-11)16(18)15(8-9-19-14)20-12-4-2-1-3-5-12/h1-7,10,15-18H,8-9H2/t15-,16-/m1/s1
InChIKeyVNIWFGPLAPPJDB-HZPDHXFCSA-N
XLogP2.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol?
The IUPAC name of (4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol (CID 67592062) is (4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol.
What is the SMILES notation for (4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol?
The canonical SMILES for (4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol is Oc1ccc2c(c1)[C@@H](O)[C@H](Oc1ccccc1)CCO2.
What is the InChIKey of (4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol?
The InChIKey is VNIWFGPLAPPJDB-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H16O4/c17-11-6-7-14-13(10-11)16(18)15(8-9-19-14)20-12-4-2-1-3-5-12/h1-7,10,15-18H,8-9H2/t15-,16-/m1/s1.
What are the key properties of (4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol?
(4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol has a molecular weight of 272.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-phenoxy-2,3,4,5-tetrahydro-1-benzoxepine-5,7-diol is sourced from PubChem (CID 67592062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).