3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one

C12H19NO5 — CID 171337292

IUPAC3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one
SMILESCC(C)CC12NC(=O)C3(O)C(O)CC(C)(OC13)O2
InChIInChI=1S/C12H19NO5/c1-6(2)4-11-8-12(16,9(15)13-11)7(14)5-10(3,17-8)18-11/h6-8,14,16H,4-5H2,1-3H3,(H,13,15)
InChIKeyNOXLYPXUSBEKML-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.51
Rot. Bonds2

About 3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one

3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one (PubChem CID 171337292) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one.

Molecular Properties

Compound Name3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one
PubChem CID171337292
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one
SMILESCC(C)CC12NC(=O)C3(O)C(O)CC(C)(OC13)O2
InChIInChI=1S/C12H19NO5/c1-6(2)4-11-8-12(16,9(15)13-11)7(14)5-10(3,17-8)18-11/h6-8,14,16H,4-5H2,1-3H3,(H,13,15)
InChIKeyNOXLYPXUSBEKML-UHFFFAOYSA-N
XLogP-0.51
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
(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,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one
CID 134839107
(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
7-Butan-2-yl-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 163104822
(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
(1R,5R)-4-hydroxy-1-[2-(2-methyl-1,3-dioxolan-2-yl)acetyl]-4-(2-methylpropyl)-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 177474829
(1R,4R,8R)-4-hydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
CID 177588160

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one?
The IUPAC name of 3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one (CID 171337292) is 3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one.
What is the SMILES notation for 3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one?
The canonical SMILES for 3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one is CC(C)CC12NC(=O)C3(O)C(O)CC(C)(OC13)O2.
What is the InChIKey of 3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one?
The InChIKey is NOXLYPXUSBEKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-6(2)4-11-8-12(16,9(15)13-11)7(14)5-10(3,17-8)18-11/h6-8,14,16H,4-5H2,1-3H3,(H,13,15).
What are the key properties of 3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one?
3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one has a molecular weight of 257.29 g/mol, XLogP of -0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one is sourced from PubChem (CID 171337292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).