(8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

C16H23NO4 — CID 54264929

IUPAC(8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESOC1CN2C(COCc3ccccc3)CCC(O)[C@@H]2C1O
InChIInChI=1S/C16H23NO4/c18-13-7-6-12(17-8-14(19)16(20)15(13)17)10-21-9-11-4-2-1-3-5-11/h1-5,12-16,18-20H,6-10H2/t12?,13?,14?,15-,16?/m1/s1
InChIKeyRGCDHVPMXKVYRV-IBHBGHMQSA-N
MW293.36 g/mol
LogP0.13
Rot. Bonds4

About (8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

(8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (PubChem CID 54264929) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.

Molecular Properties

Compound Name(8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
PubChem CID54264929
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESOC1CN2C(COCc3ccccc3)CCC(O)[C@@H]2C1O
InChIInChI=1S/C16H23NO4/c18-13-7-6-12(17-8-14(19)16(20)15(13)17)10-21-9-11-4-2-1-3-5-11/h1-5,12-16,18-20H,6-10H2/t12?,13?,14?,15-,16?/m1/s1
InChIKeyRGCDHVPMXKVYRV-IBHBGHMQSA-N
XLogP0.13
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
CID 118720305
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(5-phenylmethoxypentyl)piperidine-3,4,5-triol
CID 118719886
(2R,3S,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411065
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411070
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(4-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411073
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(2-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411076
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(2-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118411153
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[[4-(4-methylphenyl)phenyl]methoxy]pentyl]piperidine-3,4,5-triol
CID 118719902
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3-phenylphenyl)methoxy]pentyl]piperidine-3,4,5-triol
CID 118719919
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
CID 118720302
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1R)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
CID 118720303
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(1S)-1-(4-phenylphenyl)ethoxy]pentyl]piperidine-3,4,5-triol
CID 118720304

Frequently Asked Questions

What is the IUPAC name of (8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The IUPAC name of (8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (CID 54264929) is (8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.
What is the SMILES notation for (8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The canonical SMILES for (8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is OC1CN2C(COCc3ccccc3)CCC(O)[C@@H]2C1O.
What is the InChIKey of (8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The InChIKey is RGCDHVPMXKVYRV-IBHBGHMQSA-N. The full InChI is InChI=1S/C16H23NO4/c18-13-7-6-12(17-8-14(19)16(20)15(13)17)10-21-9-11-4-2-1-3-5-11/h1-5,12-16,18-20H,6-10H2/t12?,13?,14?,15-,16?/m1/s1.
What are the key properties of (8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
(8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol has a molecular weight of 293.36 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-5-(phenylmethoxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is sourced from PubChem (CID 54264929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).