3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C16H21NO7 — CID 177409622

IUPAC3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)OCCCN1C(=O)C2[C@@H](C1=O)C1C=C[C@H]2O1
InChIInChI=1S/C16H21NO7/c1-16(7-18,8-19)15(22)23-6-2-5-17-13(20)11-9-3-4-10(24-9)12(11)14(17)21/h3-4,9-12,18-19H,2,5-8H2,1H3/t9-,10?,11?,12+/m1/s1
InChIKeyNXLMEQQNGNFLRJ-YYJSSNLHSA-N
MW339.34 g/mol
LogP-1.15
Rot. Bonds7

About 3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 177409622) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
PubChem CID177409622
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILESCC(CO)(CO)C(=O)OCCCN1C(=O)C2[C@@H](C1=O)C1C=C[C@H]2O1
InChIInChI=1S/C16H21NO7/c1-16(7-18,8-19)15(22)23-6-2-5-17-13(20)11-9-3-4-10(24-9)12(11)14(17)21/h3-4,9-12,18-19H,2,5-8H2,1H3/t9-,10?,11?,12+/m1/s1
InChIKeyNXLMEQQNGNFLRJ-YYJSSNLHSA-N
XLogP-1.15
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The IUPAC name of 3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 177409622) is 3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.
What is the SMILES notation for 3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The canonical SMILES for 3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(CO)(CO)C(=O)OCCCN1C(=O)C2[C@@H](C1=O)C1C=C[C@H]2O1.
What is the InChIKey of 3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
The InChIKey is NXLMEQQNGNFLRJ-YYJSSNLHSA-N. The full InChI is InChI=1S/C16H21NO7/c1-16(7-18,8-19)15(22)23-6-2-5-17-13(20)11-9-3-4-10(24-9)12(11)14(17)21/h3-4,9-12,18-19H,2,5-8H2,1H3/t9-,10?,11?,12+/m1/s1.
What are the key properties of 3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?
3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 339.34 g/mol, XLogP of -1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 177409622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).