[(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate

C88H111NO22 — CID 89368831

About [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate

[(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate (PubChem CID 89368831) has the molecular formula C88H111NO22 and a molecular weight of 1534.84 g/mol. Its IUPAC name is [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate
• PubChem CID: 89368831
• Molecular Formula: C88H111NO22
• Molecular Weight: 1534.84 g/mol
• Exact Mass: 1533.76
• IUPAC Name: [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate
• SMILES: [H]/N=C(/C)O[C@H]1CC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@@H]3OC(C)(C)OC23)[C@H]1O[C@@H]1OC(C)[C@H](O[C@@H]2OC[C@@H](C)C(O[C@@H]3OCC4(COCc5ccccc5)O[C@@H](c5ccccc5)O[C@H]34)[C@H]2OCc2ccccc2)C(O[C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H]2C)[C@@H]1C
• InChI: InChI=1S/C88H111NO22/c1-52-42-67(100-59(8)89)76(77(69(52)101-60(9)90)107-85-79-73(54(3)57(6)98-85)109-87(10,11)110-79)106-81-56(5)72(104-82-55(4)71(93-46-63-34-22-14-23-35-63)75(94-47-64-36-24-15-25-37-64)68(102-82)49-91-44-61-30-18-12-19-31-61)74(58(7)99-81)105-84-78(95-48-65-38-26-16-27-39-65)70(53(2)43-96-84)103-86-80-88(51-97-86,50-92-45-62-32-20-13-21-33-62)111-83(108-80)66-40-28-17-29-41-66/h12-41,52-58,67-86,89H,42-51H2,1-11H3/b89-59-/t52?,53-,54+,55-,56+,57?,58?,67+,68?,69+,70?,71?,72?,73+,74+,75-,76+,77?,78-,79?,80-,81+,82+,83+,84+,85+,86+,88?/m1/s1
• InChIKey: GETABKDVRMQGED-URRNQREASA-N
• XLogP: 13.30
• TPSA: 234.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.84
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate?

The IUPAC name of [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate (CID 89368831) is [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate.

What is the SMILES notation for [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate?

The canonical SMILES for [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate is [H]/N=C(/C)O[C@H]1CC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@@H]3OC(C)(C)OC23)[C@H]1O[C@@H]1OC(C)[C@H](O[C@@H]2OC[C@@H](C)C(O[C@@H]3OCC4(COCc5ccccc5)O[C@@H](c5ccccc5)O[C@H]34)[C@H]2OCc2ccccc2)C(O[C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H]2C)[C@@H]1C.

What is the InChIKey of [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate?

The InChIKey is GETABKDVRMQGED-URRNQREASA-N. The full InChI is InChI=1S/C88H111NO22/c1-52-42-67(100-59(8)89)76(77(69(52)101-60(9)90)107-85-79-73(54(3)57(6)98-85)109-87(10,11)110-79)106-81-56(5)72(104-82-55(4)71(93-46-63-34-22-14-23-35-63)75(94-47-64-36-24-15-25-37-64)68(102-82)49-91-44-61-30-18-12-19-31-61)74(58(7)99-81)105-84-78(95-48-65-38-26-16-27-39-65)70(53(2)43-96-84)103-86-80-88(51-97-86,50-92-45-62-32-20-13-21-33-62)111-83(108-80)66-40-28-17-29-41-66/h12-41,52-58,67-86,89H,42-51H2,1-11H3/b89-59-/t52?,53-,54+,55-,56+,57?,58?,67+,68?,69+,70?,71?,72?,73+,74+,75-,76+,77?,78-,79?,80-,81+,82+,83+,84+,85+,86+,88?/m1/s1.

What are the key properties of [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate?

[(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate has a molecular weight of 1534.84 g/mol, XLogP of 13.30, 30 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate is sourced from PubChem (CID 89368831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).