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

C34H53O3PS — CID 18358573

IUPAC1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C34H53O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-35-38-36-31-27(33(4,5)6)21-25(2)23-29(31)39-30-24-26(3)22-28(32(30)37-38)34(7,8)9/h21-24H,10-20H2,1-9H3
InChIKeyPAEXGOKQKHFAEU-UHFFFAOYSA-N
MW572.84 g/mol
LogP11.99
Rot. Bonds12

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

1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine (PubChem CID 18358573) has the molecular formula C34H53O3PS and a molecular weight of 572.84 g/mol. Its IUPAC name is 1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine.

Molecular Properties

Compound Name1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
PubChem CID18358573
Molecular FormulaC34H53O3PS
Molecular Weight572.84 g/mol
Exact Mass572.35
IUPAC Name1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
SMILESCCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C34H53O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-35-38-36-31-27(33(4,5)6)21-25(2)23-29(31)39-30-24-26(3)22-28(32(30)37-38)34(7,8)9/h21-24H,10-20H2,1-9H3
InChIKeyPAEXGOKQKHFAEU-UHFFFAOYSA-N
XLogP11.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The IUPAC name of 1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine (CID 18358573) is 1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine.
What is the SMILES notation for 1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The canonical SMILES for 1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine is CCCCCCCCCCCCOP1Oc2c(cc(C)cc2C(C)(C)C)Sc2cc(C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
The InChIKey is PAEXGOKQKHFAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53O3PS/c1-10-11-12-13-14-15-16-17-18-19-20-35-38-36-31-27(33(4,5)6)21-25(2)23-29(31)39-30-24-26(3)22-28(32(30)37-38)34(7,8)9/h21-24H,10-20H2,1-9H3.
What are the key properties of 1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine?
1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine has a molecular weight of 572.84 g/mol, XLogP of 11.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine is sourced from PubChem (CID 18358573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).