(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]

C35H43NO5S2 — CID 154718517

IUPAC(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]
SMILESCOCO[C@@H]1[C@@H](C)N2[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2C12SCCCS2
InChIInChI=1S/C35H43NO5S2/c1-26-34(41-25-37-2)35(42-19-12-20-43-35)33-32(40-23-29-17-10-5-11-18-29)31(39-22-28-15-8-4-9-16-28)30(36(26)33)24-38-21-27-13-6-3-7-14-27/h3-11,13-18,26,30-34H,12,19-25H2,1-2H3/t26-,30+,31+,32-,33-,34-/m1/s1
InChIKeyZABGZFAAUAFNRE-PTXILSDTSA-N
MW621.87 g/mol
LogP6.38
Rot. Bonds13

About (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]

(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] (PubChem CID 154718517) has the molecular formula C35H43NO5S2 and a molecular weight of 621.87 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID154718517
Molecular FormulaC35H43NO5S2
Molecular Weight621.87 g/mol
Exact Mass621.26
IUPAC Name(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]
SMILESCOCO[C@@H]1[C@@H](C)N2[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2C12SCCCS2
InChIInChI=1S/C35H43NO5S2/c1-26-34(41-25-37-2)35(42-19-12-20-43-35)33-32(40-23-29-17-10-5-11-18-29)31(39-22-28-15-8-4-9-16-28)30(36(26)33)24-38-21-27-13-6-3-7-14-27/h3-11,13-18,26,30-34H,12,19-25H2,1-2H3/t26-,30+,31+,32-,33-,34-/m1/s1
InChIKeyZABGZFAAUAFNRE-PTXILSDTSA-N
XLogP6.38
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is COCO[C@@H]1[C@@H](C)N2[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2C12SCCCS2.
What is the InChIKey of (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]?
The InChIKey is ZABGZFAAUAFNRE-PTXILSDTSA-N. The full InChI is InChI=1S/C35H43NO5S2/c1-26-34(41-25-37-2)35(42-19-12-20-43-35)33-32(40-23-29-17-10-5-11-18-29)31(39-22-28-15-8-4-9-16-28)30(36(26)33)24-38-21-27-13-6-3-7-14-27/h3-11,13-18,26,30-34H,12,19-25H2,1-2H3/t26-,30+,31+,32-,33-,34-/m1/s1.
What are the key properties of (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]?
(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] has a molecular weight of 621.87 g/mol, XLogP of 6.38, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 154718517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).