4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one

C9H15NO5 — CID 67342047

IUPAC4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one
SMILESCC1(C)OC2CCN(O)C(=O)C(O)C2O1
InChIInChI=1S/C9H15NO5/c1-9(2)14-5-3-4-10(13)8(12)6(11)7(5)15-9/h5-7,11,13H,3-4H2,1-2H3
InChIKeyDDGNIGOTSMIPAT-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.51
Rot. Bonds

About 4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one

4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one (PubChem CID 67342047) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one.

Molecular Properties

Compound Name4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one
PubChem CID67342047
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one
SMILESCC1(C)OC2CCN(O)C(=O)C(O)C2O1
InChIInChI=1S/C9H15NO5/c1-9(2)14-5-3-4-10(13)8(12)6(11)7(5)15-9/h5-7,11,13H,3-4H2,1-2H3
InChIKeyDDGNIGOTSMIPAT-UHFFFAOYSA-N
XLogP-0.51
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one?
The IUPAC name of 4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one (CID 67342047) is 4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one.
What is the SMILES notation for 4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one?
The canonical SMILES for 4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one is CC1(C)OC2CCN(O)C(=O)C(O)C2O1.
What is the InChIKey of 4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one?
The InChIKey is DDGNIGOTSMIPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-9(2)14-5-3-4-10(13)8(12)6(11)7(5)15-9/h5-7,11,13H,3-4H2,1-2H3.
What are the key properties of 4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one?
4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one has a molecular weight of 217.22 g/mol, XLogP of -0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one is sourced from PubChem (CID 67342047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).