[(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C37H60O9Si — CID 10952508

About [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 10952508) has the molecular formula C37H60O9Si and a molecular weight of 676.96 g/mol. Its IUPAC name is [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

• Compound Name: [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
• PubChem CID: 10952508
• Molecular Formula: C37H60O9Si
• Molecular Weight: 676.96 g/mol
• Exact Mass: 676.40
• IUPAC Name: [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
• SMILES: CO[C@]12C=C[C@](C)(O1)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O
• InChI: InChI=1S/C37H60O9Si/c1-22(2)26-15-14-23(3)27-19-30(45-47(12,13)34(5,6)7)36(10)16-17-37(39-11,46-36)25(18-28(26)27)20-40-33-32(42-24(4)38)31-29(21-41-33)43-35(8,9)44-31/h14,16-18,22,26-33H,15,19-21H2,1-13H3/b25-18-/t26-,27+,28-,29-,30+,31-,32+,33-,36+,37-/m1/s1
• InChIKey: LDRNYSBCVLJXTP-AKEWXAQQSA-N
• XLogP: 7.07
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.96
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?

The IUPAC name of [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 10952508) is [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

What is the SMILES notation for [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?

The canonical SMILES for [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CO[C@]12C=C[C@](C)(O1)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O.

What is the InChIKey of [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?

The InChIKey is LDRNYSBCVLJXTP-AKEWXAQQSA-N. The full InChI is InChI=1S/C37H60O9Si/c1-22(2)26-15-14-23(3)27-19-30(45-47(12,13)34(5,6)7)36(10)16-17-37(39-11,46-36)25(18-28(26)27)20-40-33-32(42-24(4)38)31-29(21-41-33)43-35(8,9)44-31/h14,16-18,22,26-33H,15,19-21H2,1-13H3/b25-18-/t26-,27+,28-,29-,30+,31-,32+,33-,36+,37-/m1/s1.

What are the key properties of [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?

[(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 676.96 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6R,7S,7aR)-6-[[(1R,2Z,4S,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-trien-2-yl]methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 10952508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).