3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one

C20H16O7 — CID 11760358

IUPAC3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one
SMILESO=C1OCC(C(Cc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)=C1O
InChIInChI=1S/C20H16O7/c21-19-14(8-23-20(19)22)13(12-2-4-16-18(7-12)27-10-25-16)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13,21H,5,8-10H2
InChIKeyBBCFJCWAARYNFG-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.84
Rot. Bonds4

About 3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one

3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one (PubChem CID 11760358) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one
PubChem CID11760358
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one
SMILESO=C1OCC(C(Cc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)=C1O
InChIInChI=1S/C20H16O7/c21-19-14(8-23-20(19)22)13(12-2-4-16-18(7-12)27-10-25-16)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13,21H,5,8-10H2
InChIKeyBBCFJCWAARYNFG-UHFFFAOYSA-N
XLogP2.84
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
[(R)-1,3-benzodioxol-5-yl-[4-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H-furan-3-yl]methyl] acetate
CID 23238579
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one?
The IUPAC name of 3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one (CID 11760358) is 3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one is O=C1OCC(C(Cc2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)=C1O.
What is the InChIKey of 3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one?
The InChIKey is BBCFJCWAARYNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7/c21-19-14(8-23-20(19)22)13(12-2-4-16-18(7-12)27-10-25-16)5-11-1-3-15-17(6-11)26-9-24-15/h1-4,6-7,13,21H,5,8-10H2.
What are the key properties of 3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one?
3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one has a molecular weight of 368.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-bis(1,3-benzodioxol-5-yl)ethyl]-4-hydroxy-2H-furan-5-one is sourced from PubChem (CID 11760358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).