1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate

C59H82N4O12 — CID 177275148

About 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate

1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate (PubChem CID 177275148) has the molecular formula C59H82N4O12 and a molecular weight of 1039.32 g/mol. Its IUPAC name is 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate.

Molecular Properties

• Compound Name: 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate
• PubChem CID: 177275148
• Molecular Formula: C59H82N4O12
• Molecular Weight: 1039.32 g/mol
• Exact Mass: 1038.59
• IUPAC Name: 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate
• SMILES: CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(OC(=O)NC(C)C)cc3c2CN(CCCC(OC=O)N2Cc4c(cc(OC(=O)NC(C)C)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)C3=O)C[C@@H]1O
• InChI: InChI=1S/C59H82N4O12/c1-35(2)18-13-20-39(9)22-15-25-58(11)49(65)30-43-47(72-56(69)60-37(5)6)28-41-45(52(43)74-58)32-62(54(41)67)27-17-24-51(71-34-64)63-33-46-42(55(63)68)29-48(73-57(70)61-38(7)8)44-31-50(66)59(12,75-53(44)46)26-16-23-40(10)21-14-19-36(3)4/h18-19,22-23,28-29,34,37-38,49-51,65-66H,13-17,20-21,24-27,30-33H2,1-12H3,(H,60,69)(H,61,70)/b39-22+,40-23+/t49-,50-,51?,58+,59+/m0/s1
• InChIKey: MVNGWKFSSQCGFB-XBKNQFLDSA-N
• XLogP: 10.63
• TPSA: 202.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.32
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate?

The IUPAC name of 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate (CID 177275148) is 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate.

What is the SMILES notation for 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate?

The canonical SMILES for 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate is CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(OC(=O)NC(C)C)cc3c2CN(CCCC(OC=O)N2Cc4c(cc(OC(=O)NC(C)C)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)C3=O)C[C@@H]1O.

What is the InChIKey of 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate?

The InChIKey is MVNGWKFSSQCGFB-XBKNQFLDSA-N. The full InChI is InChI=1S/C59H82N4O12/c1-35(2)18-13-20-39(9)22-15-25-58(11)49(65)30-43-47(72-56(69)60-37(5)6)28-41-45(52(43)74-58)32-62(54(41)67)27-17-24-51(71-34-64)63-33-46-42(55(63)68)29-48(73-57(70)61-38(7)8)44-31-50(66)59(12,75-53(44)46)26-16-23-40(10)21-14-19-36(3)4/h18-19,22-23,28-29,34,37-38,49-51,65-66H,13-17,20-21,24-27,30-33H2,1-12H3,(H,60,69)(H,61,70)/b39-22+,40-23+/t49-,50-,51?,58+,59+/m0/s1.

What are the key properties of 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate?

1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate has a molecular weight of 1039.32 g/mol, XLogP of 10.63, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-7-oxo-5-(propan-2-ylcarbamoyloxy)-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]butyl formate is sourced from PubChem (CID 177275148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).