(1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one

C30H31NO4 — CID 71484239

IUPAC(1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one
SMILESO=C1C=CN2[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2C1
InChIInChI=1S/C30H31NO4/c32-26-16-17-31-27(18-26)29(34-20-24-12-6-2-7-13-24)30(35-21-25-14-8-3-9-15-25)28(31)22-33-19-23-10-4-1-5-11-23/h1-17,27-30H,18-22H2/t27-,28-,29-,30-/m1/s1
InChIKeyQGGXMNDLGGYYEB-SKKKGAJSSA-N
MW469.58 g/mol
LogP4.91
Rot. Bonds10

About (1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one

(1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one (PubChem CID 71484239) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is (1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one.

Molecular Properties

Compound Name(1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one
PubChem CID71484239
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name(1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one
SMILESO=C1C=CN2[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2C1
InChIInChI=1S/C30H31NO4/c32-26-16-17-31-27(18-26)29(34-20-24-12-6-2-7-13-24)30(35-21-25-14-8-3-9-15-25)28(31)22-33-19-23-10-4-1-5-11-23/h1-17,27-30H,18-22H2/t27-,28-,29-,30-/m1/s1
InChIKeyQGGXMNDLGGYYEB-SKKKGAJSSA-N
XLogP4.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396
(1S,2R,3S,5S,8aS)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 46703734
benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
CID 11721325
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
methyl (2R,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 101233499
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494
methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
(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
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one?
The IUPAC name of (1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one (CID 71484239) is (1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one.
What is the SMILES notation for (1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one?
The canonical SMILES for (1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one is O=C1C=CN2[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2C1.
What is the InChIKey of (1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one?
The InChIKey is QGGXMNDLGGYYEB-SKKKGAJSSA-N. The full InChI is InChI=1S/C30H31NO4/c32-26-16-17-31-27(18-26)29(34-20-24-12-6-2-7-13-24)30(35-21-25-14-8-3-9-15-25)28(31)22-33-19-23-10-4-1-5-11-23/h1-17,27-30H,18-22H2/t27-,28-,29-,30-/m1/s1.
What are the key properties of (1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one?
(1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one has a molecular weight of 469.58 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,8aR)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,8,8a-tetrahydro-1H-indolizin-7-one is sourced from PubChem (CID 71484239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).