7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione

C12H17NO5 — CID 163104822

IUPAC7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
SMILESCCC(C)C12NC(=O)C3(O)C(=O)CC(C)(OC31)O2
InChIInChI=1S/C12H17NO5/c1-4-6(2)12-8-11(16,9(15)13-12)7(14)5-10(3,17-8)18-12/h6,8,16H,4-5H2,1-3H3,(H,13,15)
InChIKeyKZYRZXGZPHCPCN-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.31
Rot. Bonds2

About 7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione

7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione (PubChem CID 163104822) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione.

Molecular Properties

Compound Name7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
PubChem CID163104822
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
SMILESCCC(C)C12NC(=O)C3(O)C(=O)CC(C)(OC31)O2
InChIInChI=1S/C12H17NO5/c1-4-6(2)12-8-11(16,9(15)13-12)7(14)5-10(3,17-8)18-12/h6,8,16H,4-5H2,1-3H3,(H,13,15)
InChIKeyKZYRZXGZPHCPCN-UHFFFAOYSA-N
XLogP-0.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Rubrobramide
CID 3081358
(1S,4R,7S,8S)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 10538933
(1S,4R)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 139586287
Euvesperin B
CID 139589385
(1S,4R,7S,8S)-7-[(2R)-butan-2-yl]-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 163104823
(1S,4R,7S,8R)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 9992520
4-Hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 78302110
(2R,3aS,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione
CID 163082273
3,4-Dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one
CID 171337292
(2S,3aR,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione
CID 177395847
(1S,4S,8S)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 177430632
(2R,3aR,6R,6aS)-2-hexyl-3a,6-dihydroxy-2-methyl-6-propan-2-yl-5,6a-dihydrofuro[2,3-c]pyrrole-3,4-dione
CID 177462191

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione?
The IUPAC name of 7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione (CID 163104822) is 7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione.
What is the SMILES notation for 7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione?
The canonical SMILES for 7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione is CCC(C)C12NC(=O)C3(O)C(=O)CC(C)(OC31)O2.
What is the InChIKey of 7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione?
The InChIKey is KZYRZXGZPHCPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-4-6(2)12-8-11(16,9(15)13-12)7(14)5-10(3,17-8)18-12/h6,8,16H,4-5H2,1-3H3,(H,13,15).
What are the key properties of 7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione?
7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione has a molecular weight of 255.27 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione is sourced from PubChem (CID 163104822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).