methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate

C21H27NO8 — CID 24822486

IUPACmethyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate
SMILESCOC(=O)CONC1CC/C=C/CC(C)OC(=O)c2c(O)cc(O)cc2CC(=O)C1
InChIInChI=1S/C21H27NO8/c1-13-6-4-3-5-7-15(22-29-12-19(26)28-2)10-16(23)8-14-9-17(24)11-18(25)20(14)21(27)30-13/h3-4,9,11,13,15,22,24-25H,5-8,10,12H2,1-2H3/b4-3+
InChIKeyXNTRAYJQMOMCSQ-ONEGZZNKSA-N
MW421.45 g/mol
LogP1.95
Rot. Bonds4

About methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate

methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate (PubChem CID 24822486) has the molecular formula C21H27NO8 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate
PubChem CID24822486
Molecular FormulaC21H27NO8
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Namemethyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate
SMILESCOC(=O)CONC1CC/C=C/CC(C)OC(=O)c2c(O)cc(O)cc2CC(=O)C1
InChIInChI=1S/C21H27NO8/c1-13-6-4-3-5-7-15(22-29-12-19(26)28-2)10-16(23)8-14-9-17(24)11-18(25)20(14)21(27)30-13/h3-4,9,11,13,15,22,24-25H,5-8,10,12H2,1-2H3/b4-3+
InChIKeyXNTRAYJQMOMCSQ-ONEGZZNKSA-N
XLogP1.95
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate with MolForge

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Related Compounds

16,18-dihydroxy-10-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
CID 162818716
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91567393
14,16-dihydroxy-4,8-dimethyl-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6,10-trione
CID 163149872
(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde
CID 131970651
methyl 2-[(E)-[(4S,6E)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-ylidene]amino]oxyacetate
CID 24823145
16,18-dihydroxy-4-methyl-12-nitroso-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-2-one
CID 90830516
(4R,10E)-6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),10,15,17-tetraene-2,12-dione
CID 59743074
methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate
CID 91407949
methyl 2-[[(6E)-15-chloro-16,18-dihydroxy-10-(2-methoxy-2-oxoethoxy)imino-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-12-yl]amino]oxyacetate;methyl 2-[[(6E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;methyl 2-[[(6E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate;methyl 2-[[(6E)-15-chloro-10-(2-methoxy-2-oxoethoxy)imino-4,16,18-trimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,11,15,17-pentaen-12-yl]amino]oxyacetate
CID 91235462
14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-2,10-dione
CID 72833781
(6E,12E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
CID 24822989
(6E,10E)-16,18-dihydroxy-4-methyl-12-[(4-methylphenyl)methoxyimino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 158793394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate?
The IUPAC name of methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate (CID 24822486) is methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate.
What is the SMILES notation for methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate?
The canonical SMILES for methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate is COC(=O)CONC1CC/C=C/CC(C)OC(=O)c2c(O)cc(O)cc2CC(=O)C1.
What is the InChIKey of methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate?
The InChIKey is XNTRAYJQMOMCSQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H27NO8/c1-13-6-4-3-5-7-15(22-29-12-19(26)28-2)10-16(23)8-14-9-17(24)11-18(25)20(14)21(27)30-13/h3-4,9,11,13,15,22,24-25H,5-8,10,12H2,1-2H3/b4-3+.
What are the key properties of methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate?
methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate has a molecular weight of 421.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate is sourced from PubChem (CID 24822486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).