(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C14H21NO4 — CID 24988920

IUPAC(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C(C(=O)N1CCCCCCO)[C@H]1CC[C@H]2O1
InChIInChI=1S/C14H21NO4/c16-8-4-2-1-3-7-15-13(17)11-9-5-6-10(19-9)12(11)14(15)18/h9-12,16H,1-8H2/t9-,10-,11?,12?/m1/s1
InChIKeyCVCZWHYSXWKVER-QYNFOATHSA-N
MW267.32 g/mol
LogP0.70
Rot. Bonds6

About (4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 24988920) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID24988920
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C(C(=O)N1CCCCCCO)[C@H]1CC[C@H]2O1
InChIInChI=1S/C14H21NO4/c16-8-4-2-1-3-7-15-13(17)11-9-5-6-10(19-9)12(11)14(15)18/h9-12,16H,1-8H2/t9-,10-,11?,12?/m1/s1
InChIKeyCVCZWHYSXWKVER-QYNFOATHSA-N
XLogP0.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 24988920) is (4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C(C(=O)N1CCCCCCO)[C@H]1CC[C@H]2O1.
What is the InChIKey of (4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CVCZWHYSXWKVER-QYNFOATHSA-N. The full InChI is InChI=1S/C14H21NO4/c16-8-4-2-1-3-7-15-13(17)11-9-5-6-10(19-9)12(11)14(15)18/h9-12,16H,1-8H2/t9-,10-,11?,12?/m1/s1.
What are the key properties of (4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 267.32 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 24988920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).