(E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol

C28H30O5 — CID 71498941

IUPAC(E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol
SMILESCOc1c(/C=C/CCCCC(O)(c2ccccc2)c2ccccc2)cc2c(c1OC)OCO2
InChIInChI=1S/C28H30O5/c1-30-25-21(19-24-26(27(25)31-2)33-20-32-24)13-7-3-4-12-18-28(29,22-14-8-5-9-15-22)23-16-10-6-11-17-23/h5-11,13-17,19,29H,3-4,12,18,20H2,1-2H3/b13-7+
InChIKeyNEZYINPFWYMEFB-NTUHNPAUSA-N
MW446.54 g/mol
LogP5.94
Rot. Bonds10

About (E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol

(E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol (PubChem CID 71498941) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is (E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol.

Molecular Properties

Compound Name(E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol
PubChem CID71498941
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name(E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol
SMILESCOc1c(/C=C/CCCCC(O)(c2ccccc2)c2ccccc2)cc2c(c1OC)OCO2
InChIInChI=1S/C28H30O5/c1-30-25-21(19-24-26(27(25)31-2)33-20-32-24)13-7-3-4-12-18-28(29,22-14-8-5-9-15-22)23-16-10-6-11-17-23/h5-11,13-17,19,29H,3-4,12,18,20H2,1-2H3/b13-7+
InChIKeyNEZYINPFWYMEFB-NTUHNPAUSA-N
XLogP5.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethoxy-6-prop-1-enyl-1,3-benzodioxole
CID 53397162
(E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 42647939
tert-butyl-[5-[(E)-2-(6,7-dimethoxy-1,3-benzodioxol-5-yl)ethenyl]-2-methoxyphenoxy]-dimethylsilane
CID 50900502
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 27151
4,9-dimethoxybenzo[f][1,3]benzodioxole
CID 12558262
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942
1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-one
CID 1427581
2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-phenylethanone
CID 6955606
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 1426594

Frequently Asked Questions

What is the IUPAC name of (E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol?
The IUPAC name of (E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol (CID 71498941) is (E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol.
What is the SMILES notation for (E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol?
The canonical SMILES for (E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol is COc1c(/C=C/CCCCC(O)(c2ccccc2)c2ccccc2)cc2c(c1OC)OCO2.
What is the InChIKey of (E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol?
The InChIKey is NEZYINPFWYMEFB-NTUHNPAUSA-N. The full InChI is InChI=1S/C28H30O5/c1-30-25-21(19-24-26(27(25)31-2)33-20-32-24)13-7-3-4-12-18-28(29,22-14-8-5-9-15-22)23-16-10-6-11-17-23/h5-11,13-17,19,29H,3-4,12,18,20H2,1-2H3/b13-7+.
What are the key properties of (E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol?
(E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol has a molecular weight of 446.54 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1,1-diphenylhept-6-en-1-ol is sourced from PubChem (CID 71498941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).