tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate

C25H40O12 — CID 11800397

About tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate

tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate (PubChem CID 11800397) has the molecular formula C25H40O12 and a molecular weight of 532.58 g/mol. Its IUPAC name is tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate.

Molecular Properties

• Compound Name: tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate
• PubChem CID: 11800397
• Molecular Formula: C25H40O12
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.25
• IUPAC Name: tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate
• SMILES: CO[C@@H]1CC[C@]23O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O2)[C@H](O)[C@H]3O1
• InChI: InChI=1S/C25H40O12/c1-20(2,3)34-17(27)16-24(30,18(28)35-21(4,5)6)25(19(29)36-22(7,8)9)14(26)15-23(33-16,37-25)12-11-13(31-10)32-15/h13-16,26,30H,11-12H2,1-10H3/t13-,14+,15+,16+,23-,24+,25-/m0/s1
• InChIKey: DCTTZFLTQNDCKS-ZWUIKGMRSA-N
• XLogP: 1.12
• TPSA: 156.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate?

The IUPAC name of tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate (CID 11800397) is tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate.

What is the SMILES notation for tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate?

The canonical SMILES for tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate is CO[C@@H]1CC[C@]23O[C@H](C(=O)OC(C)(C)C)[C@@](O)(C(=O)OC(C)(C)C)[C@](C(=O)OC(C)(C)C)(O2)[C@H](O)[C@H]3O1.

What is the InChIKey of tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate?

The InChIKey is DCTTZFLTQNDCKS-ZWUIKGMRSA-N. The full InChI is InChI=1S/C25H40O12/c1-20(2,3)34-17(27)16-24(30,18(28)35-21(4,5)6)25(19(29)36-22(7,8)9)14(26)15-23(33-16,37-25)12-11-13(31-10)32-15/h13-16,26,30H,11-12H2,1-10H3/t13-,14+,15+,16+,23-,24+,25-/m0/s1.

What are the key properties of tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate?

tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate has a molecular weight of 532.58 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tritert-butyl (1S,4S,6R,7R,8R,9S,10S)-7,9-dihydroxy-4-methoxy-5,11,12-trioxatricyclo[6.3.1.01,6]dodecane-8,9,10-tricarboxylate is sourced from PubChem (CID 11800397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).