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

C20H29NO2 — CID 10914053

IUPAC(2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)[C@H]1C[C@H](O)[C@@H]2C[C@@H](C(C)C)[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C20H29NO2/c1-12(2)15-10-17-18(22)11-16(13(3)4)20(23)21(17)19(15)14-8-6-5-7-9-14/h5-9,12-13,15-19,22H,10-11H2,1-4H3/t15-,16+,17-,18-,19-/m0/s1
InChIKeyGVVYUPIKULZQEA-PJVZLEMVSA-N
MW315.46 g/mol
LogP3.64
Rot. Bonds3

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

(2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10914053) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID10914053
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)[C@H]1C[C@H](O)[C@@H]2C[C@@H](C(C)C)[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C20H29NO2/c1-12(2)15-10-17-18(22)11-16(13(3)4)20(23)21(17)19(15)14-8-6-5-7-9-14/h5-9,12-13,15-19,22H,10-11H2,1-4H3/t15-,16+,17-,18-,19-/m0/s1
InChIKeyGVVYUPIKULZQEA-PJVZLEMVSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10914053) is (2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)[C@H]1C[C@H](O)[C@@H]2C[C@@H](C(C)C)[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of (2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is GVVYUPIKULZQEA-PJVZLEMVSA-N. The full InChI is InChI=1S/C20H29NO2/c1-12(2)15-10-17-18(22)11-16(13(3)4)20(23)21(17)19(15)14-8-6-5-7-9-14/h5-9,12-13,15-19,22H,10-11H2,1-4H3/t15-,16+,17-,18-,19-/m0/s1.
What are the key properties of (2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 315.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6R,8S,8aS)-8-hydroxy-3-phenyl-2,6-di(propan-2-yl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10914053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).