[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate

C65H71Cl6NO18 — CID 42600256

About [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate

[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate (PubChem CID 42600256) has the molecular formula C65H71Cl6NO18 and a molecular weight of 1366.99 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate
• PubChem CID: 42600256
• Molecular Formula: C65H71Cl6NO18
• Molecular Weight: 1366.99 g/mol
• Exact Mass: 1363.28
• IUPAC Name: [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)O[C@@H]1[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[C@H]2[C@H](OC(=O)C(Cl)(Cl)Cl)O[C@@H](C)[C@H](OCc3ccccc3)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]12
• InChI: InChI=1S/C65H71Cl6NO18/c1-39(73)30-31-48(74)86-53-49(72-61(75)64(66,67)68)58(84-47-38-82-63(3,4)90-52(47)53)88-57-55(50(78-33-42-22-12-6-13-23-42)40(2)83-60(57)89-62(76)65(69,70)71)87-59-56(81-36-45-28-18-9-19-29-45)54(80-35-44-26-16-8-17-27-44)51(79-34-43-24-14-7-15-25-43)46(85-59)37-77-32-41-20-10-5-11-21-41/h5-29,40,46-47,49-60H,30-38H2,1-4H3,(H,72,75)/t40-,46+,47+,49+,50-,51+,52+,53+,54-,55+,56+,57+,58-,59+,60-/m0/s1
• InChIKey: BAISAQXNJUHNSY-HIPQHLPASA-N
• XLogP: 10.71
• TPSA: 209.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.99
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate?

The IUPAC name of [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate (CID 42600256) is [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate.

What is the SMILES notation for [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate?

The canonical SMILES for [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H]1[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[C@H]2[C@H](OC(=O)C(Cl)(Cl)Cl)O[C@@H](C)[C@H](OCc3ccccc3)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]12.

What is the InChIKey of [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate?

The InChIKey is BAISAQXNJUHNSY-HIPQHLPASA-N. The full InChI is InChI=1S/C65H71Cl6NO18/c1-39(73)30-31-48(74)86-53-49(72-61(75)64(66,67)68)58(84-47-38-82-63(3,4)90-52(47)53)88-57-55(50(78-33-42-22-12-6-13-23-42)40(2)83-60(57)89-62(76)65(69,70)71)87-59-56(81-36-45-28-18-9-19-29-45)54(80-35-44-26-16-8-17-27-44)51(79-34-43-24-14-7-15-25-43)46(85-59)37-77-32-41-20-10-5-11-21-41/h5-29,40,46-47,49-60H,30-38H2,1-4H3,(H,72,75)/t40-,46+,47+,49+,50-,51+,52+,53+,54-,55+,56+,57+,58-,59+,60-/m0/s1.

What are the key properties of [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate?

[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate has a molecular weight of 1366.99 g/mol, XLogP of 10.71, 26 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroacetyl)oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-oxopentanoate is sourced from PubChem (CID 42600256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).