(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

C23H29NO5 — CID 56930085

IUPAC(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
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](CO)N21
InChIInChI=1S/C23H29NO5/c1-15-20(26)21(27)19-23(29-14-17-10-6-3-7-11-17)22(18(12-25)24(15)19)28-13-16-8-4-2-5-9-16/h2-11,15,18-23,25-27H,12-14H2,1H3/t15-,18+,19+,20-,21-,22+,23+/m0/s1
InChIKeyOICFRZISJLKZCQ-HNVWNQPRSA-N
MW399.49 g/mol
LogP1.33
Rot. Bonds7

About (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

(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 (PubChem CID 56930085) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56930085
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(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
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](CO)N21
InChIInChI=1S/C23H29NO5/c1-15-20(26)21(27)19-23(29-14-17-10-6-3-7-11-17)22(18(12-25)24(15)19)28-13-16-8-4-2-5-9-16/h2-11,15,18-23,25-27H,12-14H2,1H3/t15-,18+,19+,20-,21-,22+,23+/m0/s1
InChIKeyOICFRZISJLKZCQ-HNVWNQPRSA-N
XLogP1.33
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(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
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 58747870
(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 118000060
(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
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](CO)N21.
What is the InChIKey of (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?
The InChIKey is OICFRZISJLKZCQ-HNVWNQPRSA-N. The full InChI is InChI=1S/C23H29NO5/c1-15-20(26)21(27)19-23(29-14-17-10-6-3-7-11-17)22(18(12-25)24(15)19)28-13-16-8-4-2-5-9-16/h2-11,15,18-23,25-27H,12-14H2,1H3/t15-,18+,19+,20-,21-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.49 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56930085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).