(3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione

C19H27NO6 — CID 102080600

About (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione

(3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione (PubChem CID 102080600) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione.

Molecular Properties

• Compound Name: (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione
• PubChem CID: 102080600
• Molecular Formula: C19H27NO6
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.18
• IUPAC Name: (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione
• SMILES: CO[C@@H]1CCC(=O)N2[C@@H](CC[C@H]2[C@@H]2C[C@H](C)C(=O)O2)[C@]12C[C@H](C)C(=O)O2
• InChI: InChI=1S/C19H27NO6/c1-10-8-13(25-17(10)22)12-4-5-14-19(9-11(2)18(23)26-19)15(24-3)6-7-16(21)20(12)14/h10-15H,4-9H2,1-3H3/t10-,11-,12-,13-,14-,15+,19+/m0/s1
• InChIKey: SVAFDCPXRYDWHM-YCFAZRDKSA-N
• XLogP: 1.43
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione?

The IUPAC name of (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione (CID 102080600) is (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione.

What is the SMILES notation for (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione?

The canonical SMILES for (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione is CO[C@@H]1CCC(=O)N2[C@@H](CC[C@H]2[C@@H]2C[C@H](C)C(=O)O2)[C@]12C[C@H](C)C(=O)O2.

What is the InChIKey of (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione?

The InChIKey is SVAFDCPXRYDWHM-YCFAZRDKSA-N. The full InChI is InChI=1S/C19H27NO6/c1-10-8-13(25-17(10)22)12-4-5-14-19(9-11(2)18(23)26-19)15(24-3)6-7-16(21)20(12)14/h10-15H,4-9H2,1-3H3/t10-,11-,12-,13-,14-,15+,19+/m0/s1.

What are the key properties of (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione?

(3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione has a molecular weight of 365.43 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,8R,9R,9aS)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[2,3,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',5-dione is sourced from PubChem (CID 102080600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).