[(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

C30H40O14 — CID 102076079

About [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

[(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate (PubChem CID 102076079) has the molecular formula C30H40O14 and a molecular weight of 624.64 g/mol. Its IUPAC name is [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
• PubChem CID: 102076079
• Molecular Formula: C30H40O14
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.24
• IUPAC Name: [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
• SMILES: CC(=O)OC1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C(O)C(OC(=O)c4ccoc4)[C@]2(COC(=O)C(C)C)C1OC(C)=O)C3OC(C)=O
• InChI: InChI=1S/C30H40O14/c1-14(2)25(35)39-13-29-22(41-16(4)32)19(40-15(3)31)11-28(8,37)30(29)23(42-17(5)33)20(27(6,7)44-30)21(34)24(29)43-26(36)18-9-10-38-12-18/h9-10,12,14,19-24,34,37H,11,13H2,1-8H3/t19?,20-,21?,22?,23?,24?,28-,29+,30+/m1/s1
• InChIKey: TVBWLIHGYCOSQU-BIZHMDHUSA-N
• XLogP: 1.48
• TPSA: 194.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?

The IUPAC name of [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate (CID 102076079) is [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate.

What is the SMILES notation for [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?

The canonical SMILES for [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate is CC(=O)OC1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C(O)C(OC(=O)c4ccoc4)[C@]2(COC(=O)C(C)C)C1OC(C)=O)C3OC(C)=O.

What is the InChIKey of [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?

The InChIKey is TVBWLIHGYCOSQU-BIZHMDHUSA-N. The full InChI is InChI=1S/C30H40O14/c1-14(2)25(35)39-13-29-22(41-16(4)32)19(40-15(3)31)11-28(8,37)30(29)23(42-17(5)33)20(27(6,7)44-30)21(34)24(29)43-26(36)18-9-10-38-12-18/h9-10,12,14,19-24,34,37H,11,13H2,1-8H3/t19?,20-,21?,22?,23?,24?,28-,29+,30+/m1/s1.

What are the key properties of [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate?

[(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate has a molecular weight of 624.64 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate is sourced from PubChem (CID 102076079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).