1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine

C22H29O3PS — CID 18358582

IUPAC1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(O)Oc1c(cc(C)cc1C(C)(C)C)S2
InChIInChI=1S/C22H29O3PS/c1-13-9-15(21(3,4)5)19-17(11-13)27-18-12-14(2)10-16(22(6,7)8)20(18)25-26(23)24-19/h9-12,23H,1-8H3
InChIKeyCEVCQXPYZHNTTA-UHFFFAOYSA-N
MW404.51 g/mol
LogP7.04
Rot. Bonds

About 1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine

1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 18358582) has the molecular formula C22H29O3PS and a molecular weight of 404.51 g/mol. Its IUPAC name is 1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID18358582
Molecular FormulaC22H29O3PS
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(O)Oc1c(cc(C)cc1C(C)(C)C)S2
InChIInChI=1S/C22H29O3PS/c1-13-9-15(21(3,4)5)19-17(11-13)27-18-12-14(2)10-16(22(6,7)8)20(18)25-26(23)24-19/h9-12,23H,1-8H3
InChIKeyCEVCQXPYZHNTTA-UHFFFAOYSA-N
XLogP7.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 57.04
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-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 18358582) is 1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine is Cc1cc2c(c(C(C)(C)C)c1)OP(O)Oc1c(cc(C)cc1C(C)(C)C)S2.
What is the InChIKey of 1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is CEVCQXPYZHNTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O3PS/c1-13-9-15(21(3,4)5)19-17(11-13)27-18-12-14(2)10-16(22(6,7)8)20(18)25-26(23)24-19/h9-12,23H,1-8H3.
What are the key properties of 1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 404.51 g/mol, XLogP of 7.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 18358582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).