(7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C28H34N2O4 — CID 139076280

IUPAC(7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1CC[C@H]2[C@H](O)[C@@H](c3ccccc3)CCN12.O=C1CC[C@H]2[C@H](O)[C@@H](c3ccccc3)CCN12
InChIInChI=1S/2C14H17NO2/c2*16-13-7-6-12-14(17)11(8-9-15(12)13)10-4-2-1-3-5-10/h2*1-5,11-12,14,17H,6-9H2/t2*11-,12+,14-/m11/s1
InChIKeyDXIYVMMUKHMSQA-QCTZVASKSA-N
MW462.59 g/mol
LogP3.05
Rot. Bonds2

About (7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 139076280) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID139076280
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1CC[C@H]2[C@H](O)[C@@H](c3ccccc3)CCN12.O=C1CC[C@H]2[C@H](O)[C@@H](c3ccccc3)CCN12
InChIInChI=1S/2C14H17NO2/c2*16-13-7-6-12-14(17)11(8-9-15(12)13)10-4-2-1-3-5-10/h2*1-5,11-12,14,17H,6-9H2/t2*11-,12+,14-/m11/s1
InChIKeyDXIYVMMUKHMSQA-QCTZVASKSA-N
XLogP3.05
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 139076280) is (7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is O=C1CC[C@H]2[C@H](O)[C@@H](c3ccccc3)CCN12.O=C1CC[C@H]2[C@H](O)[C@@H](c3ccccc3)CCN12.
What is the InChIKey of (7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is DXIYVMMUKHMSQA-QCTZVASKSA-N. The full InChI is InChI=1S/2C14H17NO2/c2*16-13-7-6-12-14(17)11(8-9-15(12)13)10-4-2-1-3-5-10/h2*1-5,11-12,14,17H,6-9H2/t2*11-,12+,14-/m11/s1.
What are the key properties of (7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 462.59 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,8aS)-8-hydroxy-7-phenyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 139076280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).