methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate

C44H33NO9 — CID 159698289

IUPACmethane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate
SMILESC.COc1ccc2c3c(cccc13)OC1(C=CC(=O)c3ccccc31)O2.NCC(=O)Oc1ccc2c3c(cccc13)OC1(C=CC(=O)c3ccccc31)O2
InChIInChI=1S/C22H15NO5.C21H14O4.CH4/c23-12-20(25)26-17-8-9-19-21-14(17)5-3-7-18(21)27-22(28-19)11-10-16(24)13-4-1-2-6-15(13)22;1-23-17-9-10-19-20-14(17)6-4-8-18(20)24-21(25-19)12-11-16(22)13-5-2-3-7-15(13)21;/h1-11H,12,23H2;2-12H,1H3;1H4
InChIKeyMXHHTTMWJNFKJI-UHFFFAOYSA-N
MW719.75 g/mol
LogP7.94
Rot. Bonds3

About methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate

methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate (PubChem CID 159698289) has the molecular formula C44H33NO9 and a molecular weight of 719.75 g/mol. Its IUPAC name is methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate.

Molecular Properties

Compound Namemethane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate
PubChem CID159698289
Molecular FormulaC44H33NO9
Molecular Weight719.75 g/mol
Exact Mass719.22
IUPAC Namemethane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate
SMILESC.COc1ccc2c3c(cccc13)OC1(C=CC(=O)c3ccccc31)O2.NCC(=O)Oc1ccc2c3c(cccc13)OC1(C=CC(=O)c3ccccc31)O2
InChIInChI=1S/C22H15NO5.C21H14O4.CH4/c23-12-20(25)26-17-8-9-19-21-14(17)5-3-7-18(21)27-22(28-19)11-10-16(24)13-4-1-2-6-15(13)22;1-23-17-9-10-19-20-14(17)6-4-8-18(20)24-21(25-19)12-11-16(22)13-5-2-3-7-15(13)21;/h1-11H,12,23H2;2-12H,1H3;1H4
InChIKeyMXHHTTMWJNFKJI-UHFFFAOYSA-N
XLogP7.94
TPSA132.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.75
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate with MolForge

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Related Compounds

[(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate
CID 102413767
8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
CID 10925545
7-methoxyspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,2'-benzo[h]chromene]
CID 631792
2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate
CID 72737237
(2,3-dimethoxyphenyl) 3-aminopropanoate
CID 94259654
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241
(4bR,9bR)-9b-hydroxy-4b,9-dimethoxyindeno[1,2-b][1]benzofuran-10-one
CID 11426497
ethyl 8'-methoxy-4'-oxospiro[cyclopropane-2,1'-naphthalene]-1-carboxylate
CID 102304288
ethyl 2-[(1R)-8-methoxy-4-oxo-1-propylnaphthalen-1-yl]acetate
CID 177499476
4-hydroperoxy-4-methylnaphthalen-1-one
CID 13383451
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
6-methoxyphenalene-1,3-dione
CID 22763709

Frequently Asked Questions

What is the IUPAC name of methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate?
The IUPAC name of methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate (CID 159698289) is methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate.
What is the SMILES notation for methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate?
The canonical SMILES for methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate is C.COc1ccc2c3c(cccc13)OC1(C=CC(=O)c3ccccc31)O2.NCC(=O)Oc1ccc2c3c(cccc13)OC1(C=CC(=O)c3ccccc31)O2.
What is the InChIKey of methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate?
The InChIKey is MXHHTTMWJNFKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5.C21H14O4.CH4/c23-12-20(25)26-17-8-9-19-21-14(17)5-3-7-18(21)27-22(28-19)11-10-16(24)13-4-1-2-6-15(13)22;1-23-17-9-10-19-20-14(17)6-4-8-18(20)24-21(25-19)12-11-16(22)13-5-2-3-7-15(13)21;/h1-11H,12,23H2;2-12H,1H3;1H4.
What are the key properties of methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate?
methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate has a molecular weight of 719.75 g/mol, XLogP of 7.94, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate is sourced from PubChem (CID 159698289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).