2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate

C20H27NO7 — CID 123599034

About 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate

2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate (PubChem CID 123599034) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate
• PubChem CID: 123599034
• Molecular Formula: C20H27NO7
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.18
• IUPAC Name: 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate
• SMILES: CC(=O)OCCOC1CC(NC(=O)OCc2ccccc2)C2OC(C)(C)OC12
• InChI: InChI=1S/C20H27NO7/c1-13(22)24-9-10-25-16-11-15(17-18(16)28-20(2,3)27-17)21-19(23)26-12-14-7-5-4-6-8-14/h4-8,15-18H,9-12H2,1-3H3,(H,21,23)
• InChIKey: KILOALCNPKZUKA-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate?

The IUPAC name of 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate (CID 123599034) is 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate.

What is the SMILES notation for 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate?

The canonical SMILES for 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate is CC(=O)OCCOC1CC(NC(=O)OCc2ccccc2)C2OC(C)(C)OC12.

What is the InChIKey of 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate?

The InChIKey is KILOALCNPKZUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO7/c1-13(22)24-9-10-25-16-11-15(17-18(16)28-20(2,3)27-17)21-19(23)26-12-14-7-5-4-6-8-14/h4-8,15-18H,9-12H2,1-3H3,(H,21,23).

What are the key properties of 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate?

2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate has a molecular weight of 393.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethyl acetate is sourced from PubChem (CID 123599034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).