(2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol

C29H33NO4 — CID 135018491

IUPAC(2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
SMILESO[C@@H]1C[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2C1
InChIInChI=1S/C29H33NO4/c31-25-16-26-28(33-19-23-12-6-2-7-13-23)29(34-20-24-14-8-3-9-15-24)27(30(26)17-25)21-32-18-22-10-4-1-5-11-22/h1-15,25-29,31H,16-21H2/t25-,26+,27+,28+,29+/m1/s1
InChIKeyDMTOCUXEXKLSEB-QZLCNWOESA-N
MW459.59 g/mol
LogP4.19
Rot. Bonds10

About (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol

(2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol (PubChem CID 135018491) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol.

Molecular Properties

Compound Name(2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
PubChem CID135018491
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name(2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
SMILESO[C@@H]1C[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2C1
InChIInChI=1S/C29H33NO4/c31-25-16-26-28(33-19-23-12-6-2-7-13-23)29(34-20-24-14-8-3-9-15-24)27(30(26)17-25)21-32-18-22-10-4-1-5-11-22/h1-15,25-29,31H,16-21H2/t25-,26+,27+,28+,29+/m1/s1
InChIKeyDMTOCUXEXKLSEB-QZLCNWOESA-N
XLogP4.19
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol with MolForge

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Related Compounds

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CID 97545952
Indolizine, octahydro-8-methoxy-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97546065
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
(3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol
CID 15384306
(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 24873902
[(1S,2S,4R,7R,8R,9R)-8,9-bis(phenylmethoxy)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-yl]methoxy-tert-butyl-dimethylsilane
CID 46178062
(3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile
CID 46188979
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(2'R,3'R,5'S,6'S,7'S,8'R)-3'-methyl-6',7'-bis(phenylmethoxy)-5'-(phenylmethoxymethyl)spiro[1,3-dithiane-2,1'-2,3,5,6,7,8-hexahydropyrrolizine]-2'-ol
CID 53493540
(1R,2R,3R,5S,6S,7S,8S)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 53493542
[(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 59052127
2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol
CID 101249021

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
The IUPAC name of (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol (CID 135018491) is (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol.
What is the SMILES notation for (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
The canonical SMILES for (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol is O[C@@H]1C[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2C1.
What is the InChIKey of (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
The InChIKey is DMTOCUXEXKLSEB-QZLCNWOESA-N. The full InChI is InChI=1S/C29H33NO4/c31-25-16-26-28(33-19-23-12-6-2-7-13-23)29(34-20-24-14-8-3-9-15-24)27(30(26)17-25)21-32-18-22-10-4-1-5-11-22/h1-15,25-29,31H,16-21H2/t25-,26+,27+,28+,29+/m1/s1.
What are the key properties of (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
(2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol has a molecular weight of 459.59 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol is sourced from PubChem (CID 135018491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).