[(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C35H44O11 — CID 46906413

About [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 46906413) has the molecular formula C35H44O11 and a molecular weight of 640.73 g/mol. Its IUPAC name is [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 46906413
• Molecular Formula: C35H44O11
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.29
• IUPAC Name: [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CCOc1c(C(C)=O)ccc2c1[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2
• InChI: InChI=1S/C35H44O11/c1-11-41-22-19(18(2)36)12-13-20-21(22)23(42-27(39)34-16-14-32(9,25(37)45-34)30(34,5)6)24(29(3,4)44-20)43-28(40)35-17-15-33(10,26(38)46-35)31(35,7)8/h12-13,23-24H,11,14-17H2,1-10H3/t23-,24-,32+,33+,34-,35-/m1/s1
• InChIKey: FXTBIGHNYCHBTB-XWVOHUCTSA-N
• XLogP: 5.20
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 46906413) is [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCOc1c(C(C)=O)ccc2c1[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2.

What is the InChIKey of [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is FXTBIGHNYCHBTB-XWVOHUCTSA-N. The full InChI is InChI=1S/C35H44O11/c1-11-41-22-19(18(2)36)12-13-20-21(22)23(42-27(39)34-16-14-32(9,25(37)45-34)30(34,5)6)24(29(3,4)44-20)43-28(40)35-17-15-33(10,26(38)46-35)31(35,7)8/h12-13,23-24H,11,14-17H2,1-10H3/t23-,24-,32+,33+,34-,35-/m1/s1.

What are the key properties of [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

[(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 640.73 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-6-acetyl-5-ethoxy-2,2-dimethyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-3,4-dihydrochromen-4-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 46906413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).