(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione

C36H24O4 — CID 11477920

About (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione

(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione (PubChem CID 11477920) has the molecular formula C36H24O4 and a molecular weight of 520.58 g/mol. Its IUPAC name is (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione.

Molecular Properties

• Compound Name: (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
• PubChem CID: 11477920
• Molecular Formula: C36H24O4
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.17
• IUPAC Name: (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
• SMILES: O=C1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)[C@@H](c2ccccc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C36H24O4/c37-35-31(25-13-3-1-4-14-25)32(26-15-5-2-6-16-26)36(38)40-30-22-20-24-12-8-10-18-28(24)34(30)33-27-17-9-7-11-23(27)19-21-29(33)39-35/h1-22,31-32H/t31-,32-/m0/s1
• InChIKey: XAIRMAXGCFITTJ-ACHIHNKUSA-N
• XLogP: 8.05
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione?

The IUPAC name of (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione (CID 11477920) is (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione.

What is the SMILES notation for (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione?

The canonical SMILES for (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione is O=C1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC(=O)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.

What is the InChIKey of (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione?

The InChIKey is XAIRMAXGCFITTJ-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H24O4/c37-35-31(25-13-3-1-4-14-25)32(26-15-5-2-6-16-26)36(38)40-30-22-20-24-12-8-10-18-28(24)34(30)33-27-17-9-7-11-23(27)19-21-29(33)39-35/h1-22,31-32H/t31-,32-/m0/s1.

What are the key properties of (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione?

(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione has a molecular weight of 520.58 g/mol, XLogP of 8.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione is sourced from PubChem (CID 11477920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).