3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one

C9H11NO4 — CID 130282894

IUPAC3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
SMILESCON1C(=O)C2C3C=CC(O3)C2C1O
InChIInChI=1S/C9H11NO4/c1-13-10-8(11)6-4-2-3-5(14-4)7(6)9(10)12/h2-8,11H,1H3
InChIKeySSUOSDYFSPKQAJ-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.72
Rot. Bonds1

About 3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one

3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one (PubChem CID 130282894) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
PubChem CID130282894
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
SMILESCON1C(=O)C2C3C=CC(O3)C2C1O
InChIInChI=1S/C9H11NO4/c1-13-10-8(11)6-4-2-3-5(14-4)7(6)9(10)12/h2-8,11H,1H3
InChIKeySSUOSDYFSPKQAJ-UHFFFAOYSA-N
XLogP-0.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-methyl-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one
CID 163581282
(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89448370
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
[(3aS,4R,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl] 3-methylbut-2-enoate
CID 98387634
(3aS,4R,7S,7aS)-2-propan-2-yloxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7427698
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
[4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 98119265
methyl 5-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 98198250
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198039
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98068660
4-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 741431

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
The IUPAC name of 3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one (CID 130282894) is 3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
The canonical SMILES for 3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one is CON1C(=O)C2C3C=CC(O3)C2C1O.
What is the InChIKey of 3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
The InChIKey is SSUOSDYFSPKQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-10-8(11)6-4-2-3-5(14-4)7(6)9(10)12/h2-8,11H,1H3.
What are the key properties of 3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one?
3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one has a molecular weight of 197.19 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-3a,4,7,7a-tetrahydro-3H-4,7-epoxyisoindol-1-one is sourced from PubChem (CID 130282894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).