9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione

C21H33NO5 — CID 123780183

IUPAC9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
SMILESCNOC12CCC(C)C(C(=O)C(=O)C3(C)C(O)CC4OCC4C3C1)C2(C)C
InChIInChI=1S/C21H33NO5/c1-11-6-7-21(27-22-5)9-13-12-10-26-14(12)8-15(23)20(13,4)18(25)17(24)16(11)19(21,2)3/h11-16,22-23H,6-10H2,1-5H3
InChIKeyJZFNUSPIVKDNNE-UHFFFAOYSA-N
MW379.50 g/mol
LogP1.89
Rot. Bonds2

About 9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione

9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione (PubChem CID 123780183) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is 9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione.

Molecular Properties

Compound Name9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
PubChem CID123780183
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
SMILESCNOC12CCC(C)C(C(=O)C(=O)C3(C)C(O)CC4OCC4C3C1)C2(C)C
InChIInChI=1S/C21H33NO5/c1-11-6-7-21(27-22-5)9-13-12-10-26-14(12)8-15(23)20(13,4)18(25)17(24)16(11)19(21,2)3/h11-16,22-23H,6-10H2,1-5H3
InChIKeyJZFNUSPIVKDNNE-UHFFFAOYSA-N
XLogP1.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
CID 91448500
(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate
CID 123437025
(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 146420222
7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione
CID 91464897
[(1R,9S,10S,12R)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 129290014
(1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 144745728
1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione
CID 123381688
10,14,17,17-tetramethyl-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-9-ol
CID 142041470
(1S)-5-methyl-2-oxabicyclo[2.2.0]hexane
CID 177218035
4-methyl-3-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 101328518
oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174877215
(5R,8R)-5,8-dimethyl-2-oxabicyclo[3.3.1]nonan-4-one
CID 162503885

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione?
The IUPAC name of 9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione (CID 123780183) is 9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione.
What is the SMILES notation for 9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione?
The canonical SMILES for 9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione is CNOC12CCC(C)C(C(=O)C(=O)C3(C)C(O)CC4OCC4C3C1)C2(C)C.
What is the InChIKey of 9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione?
The InChIKey is JZFNUSPIVKDNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-11-6-7-21(27-22-5)9-13-12-10-26-14(12)8-15(23)20(13,4)18(25)17(24)16(11)19(21,2)3/h11-16,22-23H,6-10H2,1-5H3.
What are the key properties of 9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione?
9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione has a molecular weight of 379.50 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione is sourced from PubChem (CID 123780183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).