(3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one

C18H23NO5 — CID 45254643

IUPAC(3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](COCc1ccccc1)N1C(=O)C[C@@H](O)[C@H]21
InChIInChI=1S/C18H23NO5/c1-18(2)23-16-12(10-22-9-11-6-4-3-5-7-11)19-14(21)8-13(20)15(19)17(16)24-18/h3-7,12-13,15-17,20H,8-10H2,1-2H3/t12-,13-,15-,16+,17+/m1/s1
InChIKeyFDGIUBJUMRYHPS-ZLVKTETGSA-N
MW333.38 g/mol
LogP1.07
Rot. Bonds4

About (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one

(3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one (PubChem CID 45254643) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one.

Molecular Properties

Compound Name(3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
PubChem CID45254643
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](COCc1ccccc1)N1C(=O)C[C@@H](O)[C@H]21
InChIInChI=1S/C18H23NO5/c1-18(2)23-16-12(10-22-9-11-6-4-3-5-7-11)19-14(21)8-13(20)15(19)17(16)24-18/h3-7,12-13,15-17,20H,8-10H2,1-2H3/t12-,13-,15-,16+,17+/m1/s1
InChIKeyFDGIUBJUMRYHPS-ZLVKTETGSA-N
XLogP1.07
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
The IUPAC name of (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one (CID 45254643) is (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one.
What is the SMILES notation for (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
The canonical SMILES for (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](COCc1ccccc1)N1C(=O)C[C@@H](O)[C@H]21.
What is the InChIKey of (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
The InChIKey is FDGIUBJUMRYHPS-ZLVKTETGSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2)23-16-12(10-22-9-11-6-4-3-5-7-11)19-14(21)8-13(20)15(19)17(16)24-18/h3-7,12-13,15-17,20H,8-10H2,1-2H3/t12-,13-,15-,16+,17+/m1/s1.
What are the key properties of (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
(3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one has a molecular weight of 333.38 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aR,8bS)-8-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one is sourced from PubChem (CID 45254643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).