(2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine

C55H65NO12 — CID 174054364

About (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine

(2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine (PubChem CID 174054364) has the molecular formula C55H65NO12 and a molecular weight of 932.12 g/mol. Its IUPAC name is (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine
• PubChem CID: 174054364
• Molecular Formula: C55H65NO12
• Molecular Weight: 932.12 g/mol
• Exact Mass: 931.45
• IUPAC Name: (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2CO[C@H](COCc3ccccc3)[C@H](N)[C@@H]2OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[C@@H]1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C55H65NO12/c1-37-47(66-53-51(62-33-42-27-17-8-18-28-42)49(61-32-41-25-15-7-16-26-41)44(35-63-53)58-30-39-21-11-5-12-22-39)50-52(68-55(2,3)67-50)54(64-37)65-45-36-59-43(34-57-29-38-19-9-4-10-20-38)46(56)48(45)60-31-40-23-13-6-14-24-40/h4-28,37,43-54H,29-36,56H2,1-3H3/t37-,43+,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,54-/m0/s1
• InChIKey: HKLUNEVPKVCGDJ-XLHZAFSKSA-N
• XLogP: 7.66
• TPSA: 136.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.12
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine?

The IUPAC name of (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine (CID 174054364) is (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine.

What is the SMILES notation for (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine?

The canonical SMILES for (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine is C[C@@H]1O[C@@H](O[C@@H]2CO[C@H](COCc3ccccc3)[C@H](N)[C@@H]2OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[C@@H]1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine?

The InChIKey is HKLUNEVPKVCGDJ-XLHZAFSKSA-N. The full InChI is InChI=1S/C55H65NO12/c1-37-47(66-53-51(62-33-42-27-17-8-18-28-42)49(61-32-41-25-15-7-16-26-41)44(35-63-53)58-30-39-21-11-5-12-22-39)50-52(68-55(2,3)67-50)54(64-37)65-45-36-59-43(34-57-29-38-19-9-4-10-20-38)46(56)48(45)60-31-40-23-13-6-14-24-40/h4-28,37,43-54H,29-36,56H2,1-3H3/t37-,43+,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,54-/m0/s1.

What are the key properties of (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine?

(2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine has a molecular weight of 932.12 g/mol, XLogP of 7.66, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-5-[[(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-amine is sourced from PubChem (CID 174054364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).