6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole

C14H24NO3P — CID 170747388

IUPAC6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole
SMILESCN1CCC2CC=C(OP3OCC(C)(C)CO3)CC21
InChIInChI=1S/C14H24NO3P/c1-14(2)9-16-19(17-10-14)18-12-5-4-11-6-7-15(3)13(11)8-12/h5,11,13H,4,6-10H2,1-3H3
InChIKeySDAAYVSWBUJKEY-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.30
Rot. Bonds2

About 6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole

6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole (PubChem CID 170747388) has the molecular formula C14H24NO3P and a molecular weight of 285.32 g/mol. Its IUPAC name is 6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole.

Molecular Properties

Compound Name6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole
PubChem CID170747388
Molecular FormulaC14H24NO3P
Molecular Weight285.32 g/mol
Exact Mass285.15
IUPAC Name6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole
SMILESCN1CCC2CC=C(OP3OCC(C)(C)CO3)CC21
InChIInChI=1S/C14H24NO3P/c1-14(2)9-16-19(17-10-14)18-12-5-4-11-6-7-15(3)13(11)8-12/h5,11,13H,4,6-10H2,1-3H3
InChIKeySDAAYVSWBUJKEY-UHFFFAOYSA-N
XLogP3.30
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
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 6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole?
The IUPAC name of 6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole (CID 170747388) is 6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole.
What is the SMILES notation for 6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole?
The canonical SMILES for 6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole is CN1CCC2CC=C(OP3OCC(C)(C)CO3)CC21.
What is the InChIKey of 6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole?
The InChIKey is SDAAYVSWBUJKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO3P/c1-14(2)9-16-19(17-10-14)18-12-5-4-11-6-7-15(3)13(11)8-12/h5,11,13H,4,6-10H2,1-3H3.
What are the key properties of 6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole?
6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole has a molecular weight of 285.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)oxy]-1-methyl-2,3,3a,4,7,7a-hexahydroindole is sourced from PubChem (CID 170747388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).