(2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

C33H37NO6 — CID 134836528

About (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

(2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 134836528) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 134836528
• Molecular Formula: C33H37NO6
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.26
• IUPAC Name: (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: CC1(C)OC[C@@H]([C@@H]2C(=O)N3[C@@H]2[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)O1
• InChI: InChI=1S/C33H37NO6/c1-33(2)39-22-27(40-33)28-29-31(38-20-25-16-10-5-11-17-25)30(37-19-24-14-8-4-9-15-24)26(34(29)32(28)35)21-36-18-23-12-6-3-7-13-23/h3-17,26-31H,18-22H2,1-2H3/t26-,27-,28-,29-,30+,31+/m0/s1
• InChIKey: OHMGNCSWXGPARI-CGSNJSCMSA-N
• XLogP: 4.73
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (CID 134836528) is (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

What is the SMILES notation for (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?

The canonical SMILES for (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)OC[C@@H]([C@@H]2C(=O)N3[C@@H]2[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)O1.

What is the InChIKey of (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?

The InChIKey is OHMGNCSWXGPARI-CGSNJSCMSA-N. The full InChI is InChI=1S/C33H37NO6/c1-33(2)39-22-27(40-33)28-29-31(38-20-25-16-10-5-11-17-25)30(37-19-24-14-8-4-9-15-24)26(34(29)32(28)35)21-36-18-23-12-6-3-7-13-23/h3-17,26-31H,18-22H2,1-2H3/t26-,27-,28-,29-,30+,31+/m0/s1.

What are the key properties of (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?

(2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 543.66 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 134836528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).