[(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C39H47O14P — CID 102166479

About [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 102166479) has the molecular formula C39H47O14P and a molecular weight of 770.77 g/mol. Its IUPAC name is [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 102166479
• Molecular Formula: C39H47O14P
• Molecular Weight: 770.77 g/mol
• Exact Mass: 770.27
• IUPAC Name: [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• SMILES: CO[C@@H]1O[C@@H](C)[C@H](OP(=O)(OCc2ccccc2)O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OC(C)=O)[C@@H]2OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C39H47O14P/c1-24-30(33-35(37(42-5)46-24)51-39(3,4)50-33)52-54(41,45-22-27-17-11-7-12-18-27)53-38-34(43-21-26-15-9-6-10-16-26)32(47-25(2)40)31-29(48-38)23-44-36(49-31)28-19-13-8-14-20-28/h6-20,24,29-38H,21-23H2,1-5H3/t24-,29+,30-,31+,32-,33+,34-,35+,36?,37+,38+,54?/m0/s1
• InChIKey: YPASWXMZCGMJBT-FWZOHNJASA-N
• XLogP: 5.98
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The IUPAC name of [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 102166479) is [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

What is the SMILES notation for [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The canonical SMILES for [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CO[C@@H]1O[C@@H](C)[C@H](OP(=O)(OCc2ccccc2)O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OC(C)=O)[C@@H]2OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.

What is the InChIKey of [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is YPASWXMZCGMJBT-FWZOHNJASA-N. The full InChI is InChI=1S/C39H47O14P/c1-24-30(33-35(37(42-5)46-24)51-39(3,4)50-33)52-54(41,45-22-27-17-11-7-12-18-27)53-38-34(43-21-26-15-9-6-10-16-26)32(47-25(2)40)31-29(48-38)23-44-36(49-31)28-19-13-8-14-20-28/h6-20,24,29-38H,21-23H2,1-5H3/t24-,29+,30-,31+,32-,33+,34-,35+,36?,37+,38+,54?/m0/s1.

What are the key properties of [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

[(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 770.77 g/mol, XLogP of 5.98, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-phenylmethoxyphosphoryl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 102166479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).