2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane

C30H34O4 — CID 146657004

IUPAC2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane
SMILESC=C(/C=C\C(=C/C)C1(c2ccc(OCC3CO3)cc2)CC(C)(C)c2ccccc21)OCC1CO1
InChIInChI=1S/C30H34O4/c1-5-22(11-10-21(2)31-16-25-18-33-25)30(20-29(3,4)27-8-6-7-9-28(27)30)23-12-14-24(15-13-23)32-17-26-19-34-26/h5-15,25-26H,2,16-20H2,1,3-4H3/b11-10-,22-5+
InChIKeyHURWFOWSUFXOOA-BAGLTKMVSA-N
MW458.60 g/mol
LogP5.86
Rot. Bonds10

About 2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane

2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane (PubChem CID 146657004) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane
PubChem CID146657004
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane
SMILESC=C(/C=C\C(=C/C)C1(c2ccc(OCC3CO3)cc2)CC(C)(C)c2ccccc21)OCC1CO1
InChIInChI=1S/C30H34O4/c1-5-22(11-10-21(2)31-16-25-18-33-25)30(20-29(3,4)27-8-6-7-9-28(27)30)23-12-14-24(15-13-23)32-17-26-19-34-26/h5-15,25-26H,2,16-20H2,1,3-4H3/b11-10-,22-5+
InChIKeyHURWFOWSUFXOOA-BAGLTKMVSA-N
XLogP5.86
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-chloro-2-hydroxypropoxy)phenyl]-1-methyl-2-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]indol-3-one
CID 135215519
2-[[1,1,1',1'-tetramethyl-5'-(oxiran-2-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]oxirane
CID 14344432
2-[[(3Z,5E)-5-[2,3-bis(ethenyl)-1-[(1E,3E)-1-ethenyl-4-(oxiran-2-ylmethoxy)penta-1,3-dienyl]inden-1-yl]hepta-1,3,5-trien-2-yl]oxymethyl]oxirane
CID 155228879
2-[[4-[9-[4-(cyclopropylmethoxy)phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 88858743
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-[9-[4-[2-(oxiran-2-yl)ethoxy]phenyl]fluoren-9-yl]phenoxy]methyl]oxirane
CID 178028891
2-methyl-3,3-bis[4-(oxiran-2-ylmethoxy)phenyl]isoindol-1-one
CID 146339293
adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane
CID 158839335
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethene;2-(phenoxymethyl)oxirane
CID 135283522
(2R)-2-[[4-[(E)-2-phenylethenyl]phenoxy]methyl]oxirane
CID 129392534

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane (CID 146657004) is 2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane is C=C(/C=C\C(=C/C)C1(c2ccc(OCC3CO3)cc2)CC(C)(C)c2ccccc21)OCC1CO1.
What is the InChIKey of 2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane?
The InChIKey is HURWFOWSUFXOOA-BAGLTKMVSA-N. The full InChI is InChI=1S/C30H34O4/c1-5-22(11-10-21(2)31-16-25-18-33-25)30(20-29(3,4)27-8-6-7-9-28(27)30)23-12-14-24(15-13-23)32-17-26-19-34-26/h5-15,25-26H,2,16-20H2,1,3-4H3/b11-10-,22-5+.
What are the key properties of 2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane?
2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane has a molecular weight of 458.60 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,3-dimethyl-1-[(2E,4Z)-6-(oxiran-2-ylmethoxy)hepta-2,4,6-trien-3-yl]-2H-inden-1-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 146657004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).