3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one

C19H26O5 — CID 138481375

IUPAC3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one
SMILESC=C1OCC(OC2COC(=O)C2(O)/C=C/C(C)C)=C1/C=C/C(C)C
InChIInChI=1S/C19H26O5/c1-12(2)6-7-15-14(5)22-10-16(15)24-17-11-23-18(20)19(17,21)9-8-13(3)4/h6-9,12-13,17,21H,5,10-11H2,1-4H3/b7-6+,9-8+
InChIKeyPGYKKLIXLMIDHQ-BLHCBFLLSA-N
MW334.41 g/mol
LogP2.88
Rot. Bonds6

About 3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one

3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one (PubChem CID 138481375) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one
PubChem CID138481375
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one
SMILESC=C1OCC(OC2COC(=O)C2(O)/C=C/C(C)C)=C1/C=C/C(C)C
InChIInChI=1S/C19H26O5/c1-12(2)6-7-15-14(5)22-10-16(15)24-17-11-23-18(20)19(17,21)9-8-13(3)4/h6-9,12-13,17,21H,5,10-11H2,1-4H3/b7-6+,9-8+
InChIKeyPGYKKLIXLMIDHQ-BLHCBFLLSA-N
XLogP2.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one?
The IUPAC name of 3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one (CID 138481375) is 3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one.
What is the SMILES notation for 3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one?
The canonical SMILES for 3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one is C=C1OCC(OC2COC(=O)C2(O)/C=C/C(C)C)=C1/C=C/C(C)C.
What is the InChIKey of 3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one?
The InChIKey is PGYKKLIXLMIDHQ-BLHCBFLLSA-N. The full InChI is InChI=1S/C19H26O5/c1-12(2)6-7-15-14(5)22-10-16(15)24-17-11-23-18(20)19(17,21)9-8-13(3)4/h6-9,12-13,17,21H,5,10-11H2,1-4H3/b7-6+,9-8+.
What are the key properties of 3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one?
3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one has a molecular weight of 334.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(E)-3-methylbut-1-enyl]-4-[[4-[(E)-3-methylbut-1-enyl]-5-methylidene-2H-furan-3-yl]oxy]oxolan-2-one is sourced from PubChem (CID 138481375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).