1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine

C27H38NO2PS — CID 20501183

IUPAC1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(N1CCCCC1)Oc1c(cc(C)cc1C(C)(C)C)S2
InChIInChI=1S/C27H38NO2PS/c1-18-14-20(26(3,4)5)24-22(16-18)32-23-17-19(2)15-21(27(6,7)8)25(23)30-31(29-24)28-12-10-9-11-13-28/h14-17H,9-13H2,1-8H3
InChIKeyJAKLILNZRXCINI-UHFFFAOYSA-N
MW471.65 g/mol
LogP8.53
Rot. Bonds1

About 1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine

1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine (PubChem CID 20501183) has the molecular formula C27H38NO2PS and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine.

Molecular Properties

Compound Name1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine
PubChem CID20501183
Molecular FormulaC27H38NO2PS
Molecular Weight471.65 g/mol
Exact Mass471.24
IUPAC Name1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(N1CCCCC1)Oc1c(cc(C)cc1C(C)(C)C)S2
InChIInChI=1S/C27H38NO2PS/c1-18-14-20(26(3,4)5)24-22(16-18)32-23-17-19(2)15-21(27(6,7)8)25(23)30-31(29-24)28-12-10-9-11-13-28/h14-17H,9-13H2,1-8H3
InChIKeyJAKLILNZRXCINI-UHFFFAOYSA-N
XLogP8.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,9-Ditert-butyl-11-fluoro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358504
11-Fluoro-1,3,7,9-tetrakis(2-methylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 53989483
11-Fluoro-1,3,7,9-tetrakis(2-methylheptan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 54176613
1,3,7,9-Tetratert-butyl-11-fluorobenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 54279615
11-Fluoro-1,3,7,9-tetrakis(2,4,4-trimethylpentan-2-yl)benzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 88607272
1,9-Ditert-butyl-11-chloro-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 13641260
1,9-Ditert-butyl-3,7-diethyl-11-hydroxybenzo[d][1,3,6,2]benzodioxathiaphosphocine 11-oxide
CID 18349389
1,9-Ditert-butyl-3,7-dimethyl-11-tridecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358498
1,9-Ditert-butyl-3,7-dimethyl-11-tetradecoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358532
1,9-Ditert-butyl-3,7-dimethyl-11-octoxybenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358553
1,9-Ditert-butyl-11-dodecoxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358573
1,9-Ditert-butyl-11-hydroxy-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocine
CID 18358582

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine?
The IUPAC name of 1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine (CID 20501183) is 1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine.
What is the SMILES notation for 1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine?
The canonical SMILES for 1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine is Cc1cc2c(c(C(C)(C)C)c1)OP(N1CCCCC1)Oc1c(cc(C)cc1C(C)(C)C)S2.
What is the InChIKey of 1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine?
The InChIKey is JAKLILNZRXCINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38NO2PS/c1-18-14-20(26(3,4)5)24-22(16-18)32-23-17-19(2)15-21(27(6,7)8)25(23)30-31(29-24)28-12-10-9-11-13-28/h14-17H,9-13H2,1-8H3.
What are the key properties of 1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine?
1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine has a molecular weight of 471.65 g/mol, XLogP of 8.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-ditert-butyl-3,7-dimethylbenzo[d][1,3,6,2]benzodioxathiaphosphocin-11-yl)piperidine is sourced from PubChem (CID 20501183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).