10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

C38H33O6P — CID 155009246

About 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (PubChem CID 155009246) has the molecular formula C38H33O6P and a molecular weight of 616.65 g/mol. Its IUPAC name is 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

Molecular Properties

• Compound Name: 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• PubChem CID: 155009246
• Molecular Formula: C38H33O6P
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.20
• IUPAC Name: 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• SMILES: CCOc1ccc(C)cc1-c1cc2ccccc2c2c1OP(=O)(O)Oc1c(-c3cc(C)ccc3OCC)cc3ccccc3c1-2
• InChI: InChI=1S/C38H33O6P/c1-5-41-33-17-15-23(3)19-29(33)31-21-25-11-7-9-13-27(25)35-36-28-14-10-8-12-26(28)22-32(38(36)44-45(39,40)43-37(31)35)30-20-24(4)16-18-34(30)42-6-2/h7-22H,5-6H2,1-4H3,(H,39,40)
• InChIKey: XGRAVBRZQDLDIO-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The IUPAC name of 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (CID 155009246) is 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

What is the SMILES notation for 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The canonical SMILES for 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is CCOc1ccc(C)cc1-c1cc2ccccc2c2c1OP(=O)(O)Oc1c(-c3cc(C)ccc3OCC)cc3ccccc3c1-2.

What is the InChIKey of 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The InChIKey is XGRAVBRZQDLDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33O6P/c1-5-41-33-17-15-23(3)19-29(33)31-21-25-11-7-9-13-27(25)35-36-28-14-10-8-12-26(28)22-32(38(36)44-45(39,40)43-37(31)35)30-20-24(4)16-18-34(30)42-6-2/h7-22H,5-6H2,1-4H3,(H,39,40).

What are the key properties of 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide has a molecular weight of 616.65 g/mol, XLogP of 10.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10,16-bis(2-ethoxy-5-methylphenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is sourced from PubChem (CID 155009246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).