7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one

C20H26O5 — CID 44551343

IUPAC7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one
SMILESC=CC(C)(C)Oc1c(O)c(CC=C(C)C)cc2c1OC(C)(C)OC2=O
InChIInChI=1S/C20H26O5/c1-8-19(4,5)23-17-15(21)13(10-9-12(2)3)11-14-16(17)24-20(6,7)25-18(14)22/h8-9,11,21H,1,10H2,2-7H3
InChIKeyFBXKUZNDPUGMGV-UHFFFAOYSA-N
MW346.42 g/mol
LogP4.53
Rot. Bonds5

About 7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one

7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one (PubChem CID 44551343) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one
PubChem CID44551343
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one
SMILESC=CC(C)(C)Oc1c(O)c(CC=C(C)C)cc2c1OC(C)(C)OC2=O
InChIInChI=1S/C20H26O5/c1-8-19(4,5)23-17-15(21)13(10-9-12(2)3)11-14-16(17)24-20(6,7)25-18(14)22/h8-9,11,21H,1,10H2,2-7H3
InChIKeyFBXKUZNDPUGMGV-UHFFFAOYSA-N
XLogP4.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxyethoxy)-2,2-dimethyl-5-(3-methylbut-2-enyl)-1,3-benzodioxin-4-one
CID 11150905
(3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one
CID 170989190
(4aS,9aR)-1,2,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)-4a,9a-dihydroxanthen-9-one
CID 163084301
(2S)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162844838
(3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 25227607
3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid
CID 5316551
8-ethenyl-2,2-dimethyl-[1,3]dioxino[5,4-c]pyridin-4-one
CID 122551589
6,7-dihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)-4a,9a-dihydro-2H-xanthene-1,9-dione
CID 91934956
6-tert-butyl-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
CID 172614119
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 25209201
(3R)-3-[(E)-5-[2,4-bis(2-methylbut-3-en-2-yloxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane
CID 102433924
7,8-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 16733845

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one?
The IUPAC name of 7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one (CID 44551343) is 7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one.
What is the SMILES notation for 7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one?
The canonical SMILES for 7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one is C=CC(C)(C)Oc1c(O)c(CC=C(C)C)cc2c1OC(C)(C)OC2=O.
What is the InChIKey of 7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one?
The InChIKey is FBXKUZNDPUGMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-8-19(4,5)23-17-15(21)13(10-9-12(2)3)11-14-16(17)24-20(6,7)25-18(14)22/h8-9,11,21H,1,10H2,2-7H3.
What are the key properties of 7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one?
7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one has a molecular weight of 346.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-8-(2-methylbut-3-en-2-yloxy)-1,3-benzodioxin-4-one is sourced from PubChem (CID 44551343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).