1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol

C22H22O7 — CID 135035142

IUPAC1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol
SMILESC=CCc1cc2c(c(OC)c1-c1c(C(O)C=C)cc3c(c1OC)OCO3)OCO2
InChIInChI=1S/C22H22O7/c1-5-7-12-8-15-19(28-10-26-15)21(24-3)17(12)18-13(14(23)6-2)9-16-20(22(18)25-4)29-11-27-16/h5-6,8-9,14,23H,1-2,7,10-11H2,3-4H3
InChIKeyPKSZEHBTMIHEAX-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.78
Rot. Bonds7

About 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol

1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol (PubChem CID 135035142) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol
PubChem CID135035142
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol
SMILESC=CCc1cc2c(c(OC)c1-c1c(C(O)C=C)cc3c(c1OC)OCO3)OCO2
InChIInChI=1S/C22H22O7/c1-5-7-12-8-15-19(28-10-26-15)21(24-3)17(12)18-13(14(23)6-2)9-16-20(22(18)25-4)29-11-27-16/h5-6,8-9,14,23H,1-2,7,10-11H2,3-4H3
InChIKeyPKSZEHBTMIHEAX-UHFFFAOYSA-N
XLogP3.78
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol with MolForge

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Related Compounds

5-methoxy-4-phenylsulfanyl-6-prop-2-enyl-1,3-benzodioxole
CID 71498929
(1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 66517897
7-methoxy-6-[4-methoxy-6-[tri(propan-2-yl)silyloxymethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole-5-carbaldehyde
CID 25034229
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 130699884
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
4-benzylsulfanyl-6-prop-2-enyl-1,3-benzodioxol-5-ol
CID 89368483
2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 117488872
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136
N-(6-formyl-5-methoxy-1,3-benzodioxol-4-yl)acetamide
CID 84798418
(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)methanol
CID 84682239

Frequently Asked Questions

What is the IUPAC name of 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol?
The IUPAC name of 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol (CID 135035142) is 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol is C=CCc1cc2c(c(OC)c1-c1c(C(O)C=C)cc3c(c1OC)OCO3)OCO2.
What is the InChIKey of 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol?
The InChIKey is PKSZEHBTMIHEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-5-7-12-8-15-19(28-10-26-15)21(24-3)17(12)18-13(14(23)6-2)9-16-20(22(18)25-4)29-11-27-16/h5-6,8-9,14,23H,1-2,7,10-11H2,3-4H3.
What are the key properties of 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol?
1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol has a molecular weight of 398.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol is sourced from PubChem (CID 135035142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).