[(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C43H64O18 — CID 101221889

About [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 101221889) has the molecular formula C43H64O18 and a molecular weight of 868.97 g/mol. Its IUPAC name is [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

• Compound Name: [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
• PubChem CID: 101221889
• Molecular Formula: C43H64O18
• Molecular Weight: 868.97 g/mol
• Exact Mass: 868.41
• IUPAC Name: [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
• SMILES: COC(C)(C)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)[C@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C43H64O18/c1-22(44)50-34-31-29(56-41(6,7)58-31)26(21-49-39(2,3)45-12)52-37(34)48-19-24-27-30(57-40(4,5)54-27)33(46-18-23-16-14-13-15-17-23)36(51-24)47-20-25-28-32(59-42(8,9)55-28)35-38(53-25)61-43(10,11)60-35/h13-17,24-38H,18-21H2,1-12H3/t24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-/m1/s1
• InChIKey: DNDPHJIWRDVXQY-UOYWNGKQSA-N
• XLogP: 3.82
• TPSA: 173.98 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.97
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?

The IUPAC name of [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 101221889) is [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-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 [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?

The canonical SMILES for [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is COC(C)(C)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)[C@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?

The InChIKey is DNDPHJIWRDVXQY-UOYWNGKQSA-N. The full InChI is InChI=1S/C43H64O18/c1-22(44)50-34-31-29(56-41(6,7)58-31)26(21-49-39(2,3)45-12)52-37(34)48-19-24-27-30(57-40(4,5)54-27)33(46-18-23-16-14-13-15-17-23)36(51-24)47-20-25-28-32(59-42(8,9)55-28)35-38(53-25)61-43(10,11)60-35/h13-17,24-38H,18-21H2,1-12H3/t24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-/m1/s1.

What are the key properties of [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?

[(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 868.97 g/mol, XLogP of 3.82, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 101221889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).