1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide

C24H33O4PS — CID 18349389

IUPAC1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
SMILESCCc1cc2c(c(C(C)(C)C)c1)OP(=O)(O)Oc1c(cc(CC)cc1C(C)(C)C)S2
InChIInChI=1S/C24H33O4PS/c1-9-15-11-17(23(3,4)5)21-19(13-15)30-20-14-16(10-2)12-18(24(6,7)8)22(20)28-29(25,26)27-21/h11-14H,9-10H2,1-8H3,(H,25,26)
InChIKeyZAAKWOYLSMOOAV-UHFFFAOYSA-N
MW448.57 g/mol
LogP7.43
Rot. Bonds2

About 1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide

1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide (PubChem CID 18349389) has the molecular formula C24H33O4PS and a molecular weight of 448.57 g/mol. Its IUPAC name is 1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide.

Molecular Properties

Compound Name1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
PubChem CID18349389
Molecular FormulaC24H33O4PS
Molecular Weight448.57 g/mol
Exact Mass448.18
IUPAC Name1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
SMILESCCc1cc2c(c(C(C)(C)C)c1)OP(=O)(O)Oc1c(cc(CC)cc1C(C)(C)C)S2
InChIInChI=1S/C24H33O4PS/c1-9-15-11-17(23(3,4)5)21-19(13-15)30-20-14-16(10-2)12-18(24(6,7)8)22(20)28-29(25,26)27-21/h11-14H,9-10H2,1-8H3,(H,25,26)
InChIKeyZAAKWOYLSMOOAV-UHFFFAOYSA-N
XLogP7.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
The IUPAC name of 1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide (CID 18349389) is 1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide.
What is the SMILES notation for 1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
The canonical SMILES for 1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide is CCc1cc2c(c(C(C)(C)C)c1)OP(=O)(O)Oc1c(cc(CC)cc1C(C)(C)C)S2.
What is the InChIKey of 1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
The InChIKey is ZAAKWOYLSMOOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O4PS/c1-9-15-11-17(23(3,4)5)21-19(13-15)30-20-14-16(10-2)12-18(24(6,7)8)22(20)28-29(25,26)27-21/h11-14H,9-10H2,1-8H3,(H,25,26).
What are the key properties of 1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide?
1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide has a molecular weight of 448.57 g/mol, XLogP of 7.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide is sourced from PubChem (CID 18349389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).