5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one

C16H26NO3P — CID 153279289

IUPAC5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one
SMILESCC(C)N1CC=C2C(P)(CCC3(OCCO3)C2(C)C)C1=O
InChIInChI=1S/C16H26NO3P/c1-11(2)17-8-5-12-14(3,4)16(19-9-10-20-16)7-6-15(12,21)13(17)18/h5,11H,6-10,21H2,1-4H3
InChIKeyWRBRVPDELGWQFL-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.34
Rot. Bonds1

About 5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one

5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one (PubChem CID 153279289) has the molecular formula C16H26NO3P and a molecular weight of 311.36 g/mol. Its IUPAC name is 5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one.

Molecular Properties

Compound Name5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one
PubChem CID153279289
Molecular FormulaC16H26NO3P
Molecular Weight311.36 g/mol
Exact Mass311.17
IUPAC Name5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one
SMILESCC(C)N1CC=C2C(P)(CCC3(OCCO3)C2(C)C)C1=O
InChIInChI=1S/C16H26NO3P/c1-11(2)17-8-5-12-14(3,4)16(19-9-10-20-16)7-6-15(12,21)13(17)18/h5,11H,6-10,21H2,1-4H3
InChIKeyWRBRVPDELGWQFL-UHFFFAOYSA-N
XLogP2.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one?
The IUPAC name of 5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one (CID 153279289) is 5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one.
What is the SMILES notation for 5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one?
The canonical SMILES for 5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one is CC(C)N1CC=C2C(P)(CCC3(OCCO3)C2(C)C)C1=O.
What is the InChIKey of 5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one?
The InChIKey is WRBRVPDELGWQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO3P/c1-11(2)17-8-5-12-14(3,4)16(19-9-10-20-16)7-6-15(12,21)13(17)18/h5,11H,6-10,21H2,1-4H3.
What are the key properties of 5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one?
5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one has a molecular weight of 311.36 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5',5'-dimethyl-8'a-phosphanyl-2'-propan-2-ylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one is sourced from PubChem (CID 153279289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).