2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H21NO4 — CID 106299471

IUPAC2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1C1(CO)CCOCC1
InChIInChI=1S/C14H21NO4/c16-9-14(5-7-19-8-6-14)15-12(17)10-3-1-2-4-11(10)13(15)18/h10-11,16H,1-9H2
InChIKeyPLXTWPSFDPSODZ-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.70
Rot. Bonds2

About 2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 106299471) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID106299471
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1C1(CO)CCOCC1
InChIInChI=1S/C14H21NO4/c16-9-14(5-7-19-8-6-14)15-12(17)10-3-1-2-4-11(10)13(15)18/h10-11,16H,1-9H2
InChIKeyPLXTWPSFDPSODZ-UHFFFAOYSA-N
XLogP0.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 106299471) is 2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1C1(CO)CCOCC1.
What is the InChIKey of 2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PLXTWPSFDPSODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c16-9-14(5-7-19-8-6-14)15-12(17)10-3-1-2-4-11(10)13(15)18/h10-11,16H,1-9H2.
What are the key properties of 2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 267.32 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)oxan-4-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 106299471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).