5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene

C23H18O2 — CID 122382453

IUPAC5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene
SMILESC1=CC2CC3C=CCOc4c3c2c(c2cc3ccccc3cc42)OC1
InChIInChI=1S/C23H18O2/c1-2-6-15-13-19-18(12-14(15)5-1)22-20-16(7-3-9-24-22)11-17-8-4-10-25-23(19)21(17)20/h1-8,12-13,16-17H,9-11H2
InChIKeyMDMABNHIUAIZCZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.46
Rot. Bonds

About 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene

5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene (PubChem CID 122382453) has the molecular formula C23H18O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene.

Molecular Properties

Compound Name5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene
PubChem CID122382453
Molecular FormulaC23H18O2
Molecular Weight326.40 g/mol
Exact Mass326.13
IUPAC Name5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene
SMILESC1=CC2CC3C=CCOc4c3c2c(c2cc3ccccc3cc42)OC1
InChIInChI=1S/C23H18O2/c1-2-6-15-13-19-18(12-14(15)5-1)22-20-16(7-3-9-24-22)11-17-8-4-10-25-23(19)21(17)20/h1-8,12-13,16-17H,9-11H2
InChIKeyMDMABNHIUAIZCZ-UHFFFAOYSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene?
The IUPAC name of 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene (CID 122382453) is 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene.
What is the SMILES notation for 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene?
The canonical SMILES for 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene is C1=CC2CC3C=CCOc4c3c2c(c2cc3ccccc3cc42)OC1.
What is the InChIKey of 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene?
The InChIKey is MDMABNHIUAIZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2/c1-2-6-15-13-19-18(12-14(15)5-1)22-20-16(7-3-9-24-22)11-17-8-4-10-25-23(19)21(17)20/h1-8,12-13,16-17H,9-11H2.
What are the key properties of 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene?
5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene has a molecular weight of 326.40 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-dioxahexacyclo[20.2.1.06,24.07,16.09,14.017,23]pentacosa-2,6(24),7,9,11,13,15,17(23),20-nonaene is sourced from PubChem (CID 122382453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).