tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C29H42O8 — CID 21301983

About tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 21301983) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
• PubChem CID: 21301983
• Molecular Formula: C29H42O8
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.29
• IUPAC Name: tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
• SMILES: CC1CC2C3CC(C2OC1C1CC2C4CC(C(=O)OC(C)(C)C)C(C4)C2OC1C)C(OC=O)C3OC=O
• InChI: InChI=1S/C29H42O8/c1-13-6-18-20-10-22(27(34-12-31)26(20)33-11-30)25(18)36-23(13)16-9-17-15-7-19(24(17)35-14(16)2)21(8-15)28(32)37-29(3,4)5/h11-27H,6-10H2,1-5H3
• InChIKey: TXBFTQQSFVBKEO-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The IUPAC name of tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 21301983) is tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

What is the SMILES notation for tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The canonical SMILES for tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is CC1CC2C3CC(C2OC1C1CC2C4CC(C(=O)OC(C)(C)C)C(C4)C2OC1C)C(OC=O)C3OC=O.

What is the InChIKey of tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The InChIKey is TXBFTQQSFVBKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O8/c1-13-6-18-20-10-22(27(34-12-31)26(20)33-11-30)25(18)36-23(13)16-9-17-15-7-19(24(17)35-14(16)2)21(8-15)28(32)37-29(3,4)5/h11-27H,6-10H2,1-5H3.

What are the key properties of tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 518.65 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 21301983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).