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

C30H33NO5 — CID 10505136

IUPAC(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CC[C@@H](O)[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C30H33NO5/c32-26-16-17-27(33)31-25(21-34-18-22-10-4-1-5-11-22)29(35-19-23-12-6-2-7-13-23)30(28(26)31)36-20-24-14-8-3-9-15-24/h1-15,25-26,28-30,32H,16-21H2/t25-,26-,28+,29-,30-/m1/s1
InChIKeyILINSAZZOZDEBJ-RQOXBRESSA-N
MW487.60 g/mol
LogP4.11
Rot. Bonds10

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

(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10505136) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID10505136
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CC[C@@H](O)[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C30H33NO5/c32-26-16-17-27(33)31-25(21-34-18-22-10-4-1-5-11-22)29(35-19-23-12-6-2-7-13-23)30(28(26)31)36-20-24-14-8-3-9-15-24/h1-15,25-26,28-30,32H,16-21H2/t25-,26-,28+,29-,30-/m1/s1
InChIKeyILINSAZZOZDEBJ-RQOXBRESSA-N
XLogP4.11
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one with MolForge

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Related Compounds

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CID 10528478
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CID 11092599
(1S,2R,6S,9R,10R,11S)-4-benzyl-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 10919124
(3S,4S,5S,6R,7S)-1-benzyl-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)azepan-3-ol
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CID 15287282
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
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6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one
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(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
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(6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one
CID 42640032

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10505136) is (1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is O=C1CC[C@@H](O)[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)N12.
What is the InChIKey of (1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is ILINSAZZOZDEBJ-RQOXBRESSA-N. The full InChI is InChI=1S/C30H33NO5/c32-26-16-17-27(33)31-25(21-34-18-22-10-4-1-5-11-22)29(35-19-23-12-6-2-7-13-23)30(28(26)31)36-20-24-14-8-3-9-15-24/h1-15,25-26,28-30,32H,16-21H2/t25-,26-,28+,29-,30-/m1/s1.
What are the key properties of (1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 487.60 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10505136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).