(2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one

C34H46O5 — CID 134408709

IUPAC(2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one
SMILESC=C/C=C\C1=C(C)C(=O)OC12C(=C/CC)/C(=C\COCCCCCC)Oc1cc(OCCCCCC)ccc12
InChIInChI=1S/C34H46O5/c1-6-10-13-15-22-36-24-21-31-29(17-9-4)34(28(18-12-8-3)26(5)33(35)39-34)30-20-19-27(25-32(30)38-31)37-23-16-14-11-7-2/h8,12,17-21,25H,3,6-7,9-11,13-16,22-24H2,1-2,4-5H3/b18-12-,29-17+,31-21+
InChIKeyOHBSAUDAUDNILW-WDVKGXHSSA-N
MW534.74 g/mol
LogP8.67
Rot. Bonds16

About (2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one

(2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one (PubChem CID 134408709) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is (2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one.

Molecular Properties

Compound Name(2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one
PubChem CID134408709
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Name(2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one
SMILESC=C/C=C\C1=C(C)C(=O)OC12C(=C/CC)/C(=C\COCCCCCC)Oc1cc(OCCCCCC)ccc12
InChIInChI=1S/C34H46O5/c1-6-10-13-15-22-36-24-21-31-29(17-9-4)34(28(18-12-8-3)26(5)33(35)39-34)30-20-19-27(25-32(30)38-31)37-23-16-14-11-7-2/h8,12,17-21,25H,3,6-7,9-11,13-16,22-24H2,1-2,4-5H3/b18-12-,29-17+,31-21+
InChIKeyOHBSAUDAUDNILW-WDVKGXHSSA-N
XLogP8.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one
CID 134269242
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
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
4-dodecoxy-6-methylpyran-2-one
CID 122182825
1-octoxy-3-prop-2-enoxybenzene
CID 14202237
ethane;1-hexoxy-4-methylbenzene;(3Z)-2-methylhexa-1,3,5-triene
CID 143066662
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran
CID 161038813
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one?
The IUPAC name of (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) is (2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one.
What is the SMILES notation for (2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one?
The canonical SMILES for (2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one is C=C/C=C\C1=C(C)C(=O)OC12C(=C/CC)/C(=C\COCCCCCC)Oc1cc(OCCCCCC)ccc12.
What is the InChIKey of (2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one?
The InChIKey is OHBSAUDAUDNILW-WDVKGXHSSA-N. The full InChI is InChI=1S/C34H46O5/c1-6-10-13-15-22-36-24-21-31-29(17-9-4)34(28(18-12-8-3)26(5)33(35)39-34)30-20-19-27(25-32(30)38-31)37-23-16-14-11-7-2/h8,12,17-21,25H,3,6-7,9-11,13-16,22-24H2,1-2,4-5H3/b18-12-,29-17+,31-21+.
What are the key properties of (2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one?
(2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one has a molecular weight of 534.74 g/mol, XLogP of 8.67, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-4'-[(1Z)-buta-1,3-dienyl]-7-hexoxy-2-(2-hexoxyethylidene)-3'-methyl-3-propylidenespiro[chromene-4,5'-furan]-2'-one is sourced from PubChem (CID 134408709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).