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

C32H39NO6 — CID 139037396

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

(1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol (PubChem CID 139037396) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol.

Molecular Properties

• Compound Name: (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol
• PubChem CID: 139037396
• Molecular Formula: C32H39NO6
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.28
• IUPAC Name: (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol
• SMILES: COCO[C@@H]1[C@H](O)[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2[C@@H]1C
• InChI: InChI=1S/C32H39NO6/c1-23-30(39-22-35-2)29(34)28-32(38-20-26-16-10-5-11-17-26)31(37-19-25-14-8-4-9-15-25)27(33(23)28)21-36-18-24-12-6-3-7-13-24/h3-17,23,27-32,34H,18-22H2,1-2H3/t23-,27+,28+,29-,30+,31+,32+/m1/s1
• InChIKey: BANILXSSTNXHGP-XXTIDRCYSA-N
• XLogP: 4.18
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol?

The IUPAC name of (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol (CID 139037396) is (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol.

What is the SMILES notation for (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol?

The canonical SMILES for (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol is COCO[C@@H]1[C@H](O)[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2[C@@H]1C.

What is the InChIKey of (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol?

The InChIKey is BANILXSSTNXHGP-XXTIDRCYSA-N. The full InChI is InChI=1S/C32H39NO6/c1-23-30(39-22-35-2)29(34)28-32(38-20-26-16-10-5-11-17-26)31(37-19-25-14-8-4-9-15-25)27(33(23)28)21-36-18-24-12-6-3-7-13-24/h3-17,23,27-32,34H,18-22H2,1-2H3/t23-,27+,28+,29-,30+,31+,32+/m1/s1.

What are the key properties of (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol?

(1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol has a molecular weight of 533.67 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5S,6S,7S,8S)-2-(methoxymethoxy)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol is sourced from PubChem (CID 139037396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).