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

C36H43BO10 — CID 101263437

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

(4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine (PubChem CID 101263437) has the molecular formula C36H43BO10 and a molecular weight of 646.54 g/mol. Its IUPAC name is (4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine.

Molecular Properties

• Compound Name: (4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
• PubChem CID: 101263437
• Molecular Formula: C36H43BO10
• Molecular Weight: 646.54 g/mol
• Exact Mass: 646.29
• IUPAC Name: (4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
• SMILES: CO[C@@H]1O[C@@H](C)[C@H](OC2O[C@@H]3COB(c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C36H43BO10/c1-23-28(31-33(34(38-4)42-23)46-36(2,3)45-31)44-35-32(40-21-25-16-10-6-11-17-25)30(39-20-24-14-8-5-9-15-24)29-27(43-35)22-41-37(47-29)26-18-12-7-13-19-26/h5-19,23,27-35H,20-22H2,1-4H3/t23-,27+,28-,29-,30-,31+,32?,33+,34+,35?/m0/s1
• InChIKey: HKJDYVCZTOPLIJ-FWHLUVESSA-N
• XLogP: 3.99
• TPSA: 92.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine (CID 101263437) is (4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine.

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

The canonical SMILES for (4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine is CO[C@@H]1O[C@@H](C)[C@H](OC2O[C@@H]3COB(c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)C2OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.

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

The InChIKey is HKJDYVCZTOPLIJ-FWHLUVESSA-N. The full InChI is InChI=1S/C36H43BO10/c1-23-28(31-33(34(38-4)42-23)46-36(2,3)45-31)44-35-32(40-21-25-16-10-6-11-17-25)30(39-20-24-14-8-5-9-15-24)29-27(43-35)22-41-37(47-29)26-18-12-7-13-19-26/h5-19,23,27-35H,20-22H2,1-4H3/t23-,27+,28-,29-,30-,31+,32?,33+,34+,35?/m0/s1.

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

(4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine has a molecular weight of 646.54 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine is sourced from PubChem (CID 101263437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).