(4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one

C18H25NO3S2 — CID 164684790

IUPAC(4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one
SMILESCOC1([C@@]2(C)[C@H](C)CC(=O)N2OCc2ccccc2)SCCCS1
InChIInChI=1S/C18H25NO3S2/c1-14-12-16(20)19(22-13-15-8-5-4-6-9-15)17(14,2)18(21-3)23-10-7-11-24-18/h4-6,8-9,14H,7,10-13H2,1-3H3/t14-,17-/m1/s1
InChIKeyVPRHKTVJNLSANH-RHSMWYFYSA-N
MW367.54 g/mol
LogP3.92
Rot. Bonds5

About (4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one

(4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one (PubChem CID 164684790) has the molecular formula C18H25NO3S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is (4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one
PubChem CID164684790
Molecular FormulaC18H25NO3S2
Molecular Weight367.54 g/mol
Exact Mass367.13
IUPAC Name(4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one
SMILESCOC1([C@@]2(C)[C@H](C)CC(=O)N2OCc2ccccc2)SCCCS1
InChIInChI=1S/C18H25NO3S2/c1-14-12-16(20)19(22-13-15-8-5-4-6-9-15)17(14,2)18(21-3)23-10-7-11-24-18/h4-6,8-9,14H,7,10-13H2,1-3H3/t14-,17-/m1/s1
InChIKeyVPRHKTVJNLSANH-RHSMWYFYSA-N
XLogP3.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one (CID 164684790) is (4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one is COC1([C@@]2(C)[C@H](C)CC(=O)N2OCc2ccccc2)SCCCS1.
What is the InChIKey of (4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one?
The InChIKey is VPRHKTVJNLSANH-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H25NO3S2/c1-14-12-16(20)19(22-13-15-8-5-4-6-9-15)17(14,2)18(21-3)23-10-7-11-24-18/h4-6,8-9,14H,7,10-13H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of (4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one?
(4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one has a molecular weight of 367.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(2-methoxy-1,3-dithian-2-yl)-4,5-dimethyl-1-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 164684790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).