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

C22H25NO4 — CID 11245562

IUPAC(1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CCCC(O)N12
InChIInChI=1S/C22H25NO4/c24-19-13-7-12-18-20(26-14-16-8-3-1-4-9-16)21(22(25)23(18)19)27-15-17-10-5-2-6-11-17/h1-6,8-11,18-21,24H,7,12-15H2/t18-,19?,20-,21+/m0/s1
InChIKeyAABJEDAIBBWXKS-UDEWTMQYSA-N
MW367.44 g/mol
LogP2.87
Rot. Bonds6

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

(1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 11245562) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is (1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID11245562
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name(1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CCCC(O)N12
InChIInChI=1S/C22H25NO4/c24-19-13-7-12-18-20(26-14-16-8-3-1-4-9-16)21(22(25)23(18)19)27-15-17-10-5-2-6-11-17/h1-6,8-11,18-21,24H,7,12-15H2/t18-,19?,20-,21+/m0/s1
InChIKeyAABJEDAIBBWXKS-UDEWTMQYSA-N
XLogP2.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,7R,8R,8aR)-6,7,8-trihydroxy-8a-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 122191255
(1R,2R,7R,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
CID 71505941
(1R,2R,7S,8aR)-8,8-difluoro-8a-hydroxy-7-methyl-1,2-bis(phenylmethoxy)-2,5,6,7-tetrahydro-1H-indolizin-3-one
CID 71505942
(1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506137
(1S,2R,7S,8aS)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506138
[(1S,6R,7S,8R,8aR)-6-fluoro-7-hydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 134934779
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961378
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583358
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583416
(8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-6-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 143583463
(3S,8aS)-3-[(S)-hydroxy(phenyl)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 11107668
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-[(2R)-4-methyl-1-phenylmethoxypent-4-en-2-yl]oxyhept-6-en-1-one
CID 11504613

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 11245562) is (1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is O=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CCCC(O)N12.
What is the InChIKey of (1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is AABJEDAIBBWXKS-UDEWTMQYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-19-13-7-12-18-20(26-14-16-8-3-1-4-9-16)21(22(25)23(18)19)27-15-17-10-5-2-6-11-17/h1-6,8-11,18-21,24H,7,12-15H2/t18-,19?,20-,21+/m0/s1.
What are the key properties of (1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 367.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8aS)-5-hydroxy-1,2-bis(phenylmethoxy)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 11245562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).