4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate

C38H40O13 — CID 134240591

IUPAC4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate
SMILESCOCCOC(=O)CCC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)CCC(=O)OCCOC)ccc1C21OC(=O)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C38H40O13/c1-37(2,3)23-6-9-27-26(20-23)36(43)51-38(27)28-10-7-24(48-34(41)14-12-32(39)46-18-16-44-4)21-30(28)50-31-22-25(8-11-29(31)38)49-35(42)15-13-33(40)47-19-17-45-5/h6-11,20-22H,12-19H2,1-5H3
InChIKeySJPYYWQWUKJZIT-UHFFFAOYSA-N
MW704.72 g/mol
LogP5.30
Rot. Bonds14

About 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate

4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate (PubChem CID 134240591) has the molecular formula C38H40O13 and a molecular weight of 704.72 g/mol. Its IUPAC name is 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate.

Molecular Properties

Compound Name4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate
PubChem CID134240591
Molecular FormulaC38H40O13
Molecular Weight704.72 g/mol
Exact Mass704.25
IUPAC Name4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate
SMILESCOCCOC(=O)CCC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)CCC(=O)OCCOC)ccc1C21OC(=O)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C38H40O13/c1-37(2,3)23-6-9-27-26(20-23)36(43)51-38(27)28-10-7-24(48-34(41)14-12-32(39)46-18-16-44-4)21-30(28)50-31-22-25(8-11-29(31)38)49-35(42)15-13-33(40)47-19-17-45-5/h6-11,20-22H,12-19H2,1-5H3
InChIKeySJPYYWQWUKJZIT-UHFFFAOYSA-N
XLogP5.30
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.72
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate with MolForge

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Related Compounds

3',6'-diamino-6-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 135302676
3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;3'-tert-butyl-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;methane
CID 158761491
4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate
CID 137298065
(5-amino-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 58325865
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
[6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 122448957
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)imino-iminoazanium
CID 6370665
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
[5-[2-(4-cyanophenyl)ethynyl]-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 58325863
(6'-acetyloxy-5-carbonazidoyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 91188977

Frequently Asked Questions

What is the IUPAC name of 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate?
The IUPAC name of 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate (CID 134240591) is 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate.
What is the SMILES notation for 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate?
The canonical SMILES for 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate is COCCOC(=O)CCC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)CCC(=O)OCCOC)ccc1C21OC(=O)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate?
The InChIKey is SJPYYWQWUKJZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O13/c1-37(2,3)23-6-9-27-26(20-23)36(43)51-38(27)28-10-7-24(48-34(41)14-12-32(39)46-18-16-44-4)21-30(28)50-31-22-25(8-11-29(31)38)49-35(42)15-13-33(40)47-19-17-45-5/h6-11,20-22H,12-19H2,1-5H3.
What are the key properties of 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate?
4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate has a molecular weight of 704.72 g/mol, XLogP of 5.30, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[5-tert-butyl-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate is sourced from PubChem (CID 134240591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).