(1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol

C22H27NO5 — CID 11303686

IUPAC(1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
SMILESOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@H](O)[C@@H](O)CN21
InChIInChI=1S/C22H27NO5/c24-12-17-21(27-13-15-7-3-1-4-8-15)22(19-20(26)18(25)11-23(17)19)28-14-16-9-5-2-6-10-16/h1-10,17-22,24-26H,11-14H2/t17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyDXUUDIDMBICQMP-DRGMGAIOSA-N
MW385.46 g/mol
LogP0.94
Rot. Bonds7

About (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol

(1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol (PubChem CID 11303686) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol.

Molecular Properties

Compound Name(1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
PubChem CID11303686
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
SMILESOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@H](O)[C@@H](O)CN21
InChIInChI=1S/C22H27NO5/c24-12-17-21(27-13-15-7-3-1-4-8-15)22(19-20(26)18(25)11-23(17)19)28-14-16-9-5-2-6-10-16/h1-10,17-22,24-26H,11-14H2/t17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyDXUUDIDMBICQMP-DRGMGAIOSA-N
XLogP0.94
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol with MolForge

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Related Compounds

(1S,2S,3S,5R,6R,7R,8R)-5-(hydroxymethyl)-3-methyl-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 56930085
(1R,2S,6S,7S,8S)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11530497
(1S,2R,6S,7S,8S)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11566573
(3S,4R,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 45101725
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
[(2S,3S,4S,5S)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)thiolan-2-yl]methanol
CID 10316487
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The IUPAC name of (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol (CID 11303686) is (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol.
What is the SMILES notation for (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The canonical SMILES for (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol is OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@H](O)[C@@H](O)CN21.
What is the InChIKey of (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
The InChIKey is DXUUDIDMBICQMP-DRGMGAIOSA-N. The full InChI is InChI=1S/C22H27NO5/c24-12-17-21(27-13-15-7-3-1-4-8-15)22(19-20(26)18(25)11-23(17)19)28-14-16-9-5-2-6-10-16/h1-10,17-22,24-26H,11-14H2/t17-,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol?
(1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol has a molecular weight of 385.46 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol is sourced from PubChem (CID 11303686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).