[(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

C28H41NO7 — CID 25007898

About [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

[(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (PubChem CID 25007898) has the molecular formula C28H41NO7 and a molecular weight of 503.64 g/mol. Its IUPAC name is [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• PubChem CID: 25007898
• Molecular Formula: C28H41NO7
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.29
• IUPAC Name: [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• SMILES: COC1CC/C=C(\C)C(=O)Oc2cccc(c2)CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O
• InChI: InChI=1S/C28H41NO7/c1-17-13-21-10-8-11-22(16-21)35-27(31)18(2)9-7-12-23(33-5)26(36-28(29)32)20(4)15-19(3)25(30)24(14-17)34-6/h8-11,15-17,19,23-26,30H,7,12-14H2,1-6H3,(H2,29,32)/b18-9+,20-15+
• InChIKey: IQDUJUUDDCYUBP-HEMJQLMMSA-N
• XLogP: 4.34
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (CID 25007898) is [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is COC1CC/C=C(\C)C(=O)Oc2cccc(c2)CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O.

What is the InChIKey of [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The InChIKey is IQDUJUUDDCYUBP-HEMJQLMMSA-N. The full InChI is InChI=1S/C28H41NO7/c1-17-13-21-10-8-11-22(16-21)35-27(31)18(2)9-7-12-23(33-5)26(36-28(29)32)20(4)15-19(3)25(30)24(14-17)34-6/h8-11,15-17,19,23-26,30H,7,12-14H2,1-6H3,(H2,29,32)/b18-9+,20-15+.

What are the key properties of [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

[(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate has a molecular weight of 503.64 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is sourced from PubChem (CID 25007898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).