13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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

C38H33O4P — CID 11984408

IUPAC13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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
SMILESCc1cc(C)c(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4c(C)cc(C)cc4C)cc4ccccc4c2-3)c(C)c1
InChIInChI=1S/C38H33O4P/c1-21-15-23(3)33(24(4)16-21)31-19-27-11-7-9-13-29(27)35-36-30-14-10-8-12-28(30)20-32(34-25(5)17-22(2)18-26(34)6)38(36)42-43(39,40)41-37(31)35/h7-20H,1-6H3,(H,39,40)
InChIKeyBEHLZZISBCRGSO-UHFFFAOYSA-N
MW584.65 g/mol
LogP10.72
Rot. Bonds2

About 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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

13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 11984408) has the molecular formula C38H33O4P and a molecular weight of 584.65 g/mol. Its IUPAC name is 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 Name13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 CID11984408
Molecular FormulaC38H33O4P
Molecular Weight584.65 g/mol
Exact Mass584.21
IUPAC Name13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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
SMILESCc1cc(C)c(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4c(C)cc(C)cc4C)cc4ccccc4c2-3)c(C)c1
InChIInChI=1S/C38H33O4P/c1-21-15-23(3)33(24(4)16-21)31-19-27-11-7-9-13-29(27)35-36-30-14-10-8-12-28(30)20-32(34-25(5)17-22(2)18-26(34)6)38(36)42-43(39,40)41-37(31)35/h7-20H,1-6H3,(H,39,40)
InChIKeyBEHLZZISBCRGSO-UHFFFAOYSA-N
XLogP10.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 11984408) is 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4c(C)cc(C)cc4C)cc4ccccc4c2-3)c(C)c1.
What is the InChIKey of 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 BEHLZZISBCRGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33O4P/c1-21-15-23(3)33(24(4)16-21)31-19-27-11-7-9-13-29(27)35-36-30-14-10-8-12-28(30)20-32(34-25(5)17-22(2)18-26(34)6)38(36)42-43(39,40)41-37(31)35/h7-20H,1-6H3,(H,39,40).
What are the key properties of 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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?
13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 584.65 g/mol, XLogP of 10.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-10,16-bis(2,4,6-trimethylphenyl)-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 11984408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).