2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone

C30H22O6 — CID 102244745

IUPAC2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone
SMILESO=C1OC(=O)C2Cc3c(c(-c4ccccc4)c4c(c3-c3ccccc3)CC3C(=O)OC(=O)C3C4)CC12
InChIInChI=1S/C30H22O6/c31-27-21-11-17-19(13-23(21)29(33)35-27)26(16-9-5-2-6-10-16)20-14-24-22(28(32)36-30(24)34)12-18(20)25(17)15-7-3-1-4-8-15/h1-10,21-24H,11-14H2
InChIKeyUFOHYVJMOYNYPS-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.85
Rot. Bonds2

About 2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone

2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone (PubChem CID 102244745) has the molecular formula C30H22O6 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone.

Molecular Properties

Compound Name2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone
PubChem CID102244745
Molecular FormulaC30H22O6
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Name2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone
SMILESO=C1OC(=O)C2Cc3c(c(-c4ccccc4)c4c(c3-c3ccccc3)CC3C(=O)OC(=O)C3C4)CC12
InChIInChI=1S/C30H22O6/c31-27-21-11-17-19(13-23(21)29(33)35-27)26(16-9-5-2-6-10-16)20-14-24-22(28(32)36-30(24)34)12-18(20)25(17)15-7-3-1-4-8-15/h1-10,21-24H,11-14H2
InChIKeyUFOHYVJMOYNYPS-UHFFFAOYSA-N
XLogP3.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone?
The IUPAC name of 2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone (CID 102244745) is 2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone.
What is the SMILES notation for 2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone?
The canonical SMILES for 2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone is O=C1OC(=O)C2Cc3c(c(-c4ccccc4)c4c(c3-c3ccccc3)CC3C(=O)OC(=O)C3C4)CC12.
What is the InChIKey of 2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone?
The InChIKey is UFOHYVJMOYNYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O6/c31-27-21-11-17-19(13-23(21)29(33)35-27)26(16-9-5-2-6-10-16)20-14-24-22(28(32)36-30(24)34)12-18(20)25(17)15-7-3-1-4-8-15/h1-10,21-24H,11-14H2.
What are the key properties of 2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone?
2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone has a molecular weight of 478.50 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diphenyl-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),12-triene-6,8,16,18-tetrone is sourced from PubChem (CID 102244745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).