Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine

C₂₃H₂₄I₂O₃ — CID 91042435

About Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine

Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine (PubChem CID 91042435) has the molecular formula C₂₃H₂₄I₂O₃ and a molecular weight of 602.25 g/mol. Its IUPAC name is ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine.

Molecular Properties

• Compound Name: Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine
• PubChem CID: 91042435
• Molecular Formula: C₂₃H₂₄I₂O₃
• Molecular Weight: 602.25 g/mol
• Exact Mass: 601.98
• IUPAC Name: ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine
• SMILES: CC.CC.II.O=C1c2ccccc2-c2c1cc(O)c1cc3c(cc21)CCO3
• InChI: InChI=1S/C19H12O3.2C2H6.I2/c20-16-8-15-18(11-3-1-2-4-12(11)19(15)21)14-7-10-5-6-22-17(10)9-13(14)16;3*1-2/h1-4,7-9,20H,5-6H2;2*1-2H3
• InChIKey: QQMLVURHLLHKTN-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.25
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_C(1)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine?

The IUPAC name of Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine (CID 91042435) is ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine.

What is the SMILES notation for Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine?

The canonical SMILES for Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine is CC.CC.II.O=C1c2ccccc2-c2c1cc(O)c1cc3c(cc21)CCO3.

What is the InChIKey of Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine?

The InChIKey is QQMLVURHLLHKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O3.2C2H6.I2/c20-16-8-15-18(11-3-1-2-4-12(11)19(15)21)14-7-10-5-6-22-17(10)9-13(14)16;3*1-2/h1-4,7-9,20H,5-6H2;2*1-2H3;.

What are the key properties of Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine?

Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine has a molecular weight of 602.25 g/mol, XLogP of 7.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;12-hydroxy-16-oxapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1,3,5,7,10,12,14,19-octaen-9-one;molecular iodine is sourced from PubChem (CID 91042435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91042435 — identifiers, structure, computed properties (public domain)

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