3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one

C33H40O5 — CID 134269242

IUPAC3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one
SMILESC=CC1=C(/C=C(\C)OCCCCCC)Oc2cc(OCCCCCC)ccc2C12OC(=O)c1ccccc12
InChIInChI=1S/C33H40O5/c1-5-8-10-14-20-35-24(4)22-30-27(7-3)33(28-17-13-12-16-26(28)32(34)38-33)29-19-18-25(23-31(29)37-30)36-21-15-11-9-6-2/h7,12-13,16-19,22-23H,3,5-6,8-11,14-15,20-21H2,1-2,4H3/b24-22+
InChIKeyPFIVNMCUTLDFPR-ZNTNEXAZSA-N
MW516.68 g/mol
LogP8.39
Rot. Bonds14

About 3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one

3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one (PubChem CID 134269242) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is 3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one.

Molecular Properties

Compound Name3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one
PubChem CID134269242
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Name3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one
SMILESC=CC1=C(/C=C(\C)OCCCCCC)Oc2cc(OCCCCCC)ccc2C12OC(=O)c1ccccc12
InChIInChI=1S/C33H40O5/c1-5-8-10-14-20-35-24(4)22-30-27(7-3)33(28-17-13-12-16-26(28)32(34)38-33)29-19-18-25(23-31(29)37-30)36-21-15-11-9-6-2/h7,12-13,16-19,22-23H,3,5-6,8-11,14-15,20-21H2,1-2,4H3/b24-22+
InChIKeyPFIVNMCUTLDFPR-ZNTNEXAZSA-N
XLogP8.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3'-ethenyl-7'-(methoxymethoxy)-2'-[(E)-2-(methoxymethoxy)prop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one
CID 154937493
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)
CID 157469902
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
triethyl-(3-oxo-6'-prop-2-enoxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanium
CID 22957898
12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine
CID 143166087
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102394109
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234
(2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one
CID 134408709

Frequently Asked Questions

What is the IUPAC name of 3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one?
The IUPAC name of 3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one (CID 134269242) is 3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one.
What is the SMILES notation for 3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one?
The canonical SMILES for 3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one is C=CC1=C(/C=C(\C)OCCCCCC)Oc2cc(OCCCCCC)ccc2C12OC(=O)c1ccccc12.
What is the InChIKey of 3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one?
The InChIKey is PFIVNMCUTLDFPR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C33H40O5/c1-5-8-10-14-20-35-24(4)22-30-27(7-3)33(28-17-13-12-16-26(28)32(34)38-33)29-19-18-25(23-31(29)37-30)36-21-15-11-9-6-2/h7,12-13,16-19,22-23H,3,5-6,8-11,14-15,20-21H2,1-2,4H3/b24-22+.
What are the key properties of 3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one?
3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one has a molecular weight of 516.68 g/mol, XLogP of 8.39, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one is sourced from PubChem (CID 134269242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).