(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

C33H39NO4S2 — CID 53493540

IUPAC(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
SMILESC[C@@H]1[C@@H](O)C2(SCCCS2)[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12
InChIInChI=1S/C33H39NO4S2/c1-24-32(35)33(39-18-11-19-40-33)31-30(38-22-27-16-9-4-10-17-27)29(37-21-26-14-7-3-8-15-26)28(34(24)31)23-36-20-25-12-5-2-6-13-25/h2-10,12-17,24,28-32,35H,11,18-23H2,1H3/t24-,28+,29+,30-,31-,32-/m1/s1
InChIKeyRXIXXHVTLBQXSZ-UDFMEQFMSA-N
MW577.81 g/mol
LogP5.76
Rot. Bonds10

About (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

(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 (PubChem CID 53493540) has the molecular formula C33H39NO4S2 and a molecular weight of 577.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53493540
Molecular FormulaC33H39NO4S2
Molecular Weight577.81 g/mol
Exact Mass577.23
IUPAC Name(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
SMILESC[C@@H]1[C@@H](O)C2(SCCCS2)[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12
InChIInChI=1S/C33H39NO4S2/c1-24-32(35)33(39-18-11-19-40-33)31-30(38-22-27-16-9-4-10-17-27)29(37-21-26-14-7-3-8-15-26)28(34(24)31)23-36-20-25-12-5-2-6-13-25/h2-10,12-17,24,28-32,35H,11,18-23H2,1H3/t24-,28+,29+,30-,31-,32-/m1/s1
InChIKeyRXIXXHVTLBQXSZ-UDFMEQFMSA-N
XLogP5.76
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.81
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(2R,3S,4S,5S)-2-(1,3-dithian-2-yl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 101957354
(2R,3S,4S,5S)-2-(2-butyl-1,3-dithian-2-yl)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 101957356
(2'S,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 101957359
[4,5-Bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
CID 135018377
[(2S,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
CID 135018421
[(2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-2-yl]methanol
CID 135018422
(2S,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
CID 135018489
(2R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
CID 135018491
(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
(1S,2S,3S,5R,6R,8R)-6-(methoxymethoxy)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)spiro[1,2,3,5,6,8-hexahydropyrrolizine-7,2'-1,3-dithiane]
CID 154718517
(1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
CID 10792304

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@@H](O)C2(SCCCS2)[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12.
What is the InChIKey of (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?
The InChIKey is RXIXXHVTLBQXSZ-UDFMEQFMSA-N. The full InChI is InChI=1S/C33H39NO4S2/c1-24-32(35)33(39-18-11-19-40-33)31-30(38-22-27-16-9-4-10-17-27)29(37-21-26-14-7-3-8-15-26)28(34(24)31)23-36-20-25-12-5-2-6-13-25/h2-10,12-17,24,28-32,35H,11,18-23H2,1H3/t24-,28+,29+,30-,31-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.81 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53493540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).