(6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate

C20H24O5 — CID 131752430

IUPAC(6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C1CC(OC(=O)/C(C)=C/C)C(C)(O)C1=CC=C(C)C12
InChIInChI=1S/C20H24O5/c1-6-10(2)18(21)24-15-9-13-12(4)19(22)25-17(13)16-11(3)7-8-14(16)20(15,5)23/h6-8,13,15-17,23H,4,9H2,1-3,5H3/b10-6+
InChIKeyITEVGBFEXWVGSM-UXBLZVDNSA-N
MW344.41 g/mol
LogP2.62
Rot. Bonds2

About (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate

(6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate (PubChem CID 131752430) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate
PubChem CID131752430
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C1CC(OC(=O)/C(C)=C/C)C(C)(O)C1=CC=C(C)C12
InChIInChI=1S/C20H24O5/c1-6-10(2)18(21)24-15-9-13-12(4)19(22)25-17(13)16-11(3)7-8-14(16)20(15,5)23/h6-8,13,15-17,23H,4,9H2,1-3,5H3/b10-6+
InChIKeyITEVGBFEXWVGSM-UXBLZVDNSA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate?
The IUPAC name of (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate (CID 131752430) is (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate.
What is the SMILES notation for (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate?
The canonical SMILES for (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate is C=C1C(=O)OC2C1CC(OC(=O)/C(C)=C/C)C(C)(O)C1=CC=C(C)C12.
What is the InChIKey of (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate?
The InChIKey is ITEVGBFEXWVGSM-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-10(2)18(21)24-15-9-13-12(4)19(22)25-17(13)16-11(3)7-8-14(16)20(15,5)23/h6-8,13,15-17,23H,4,9H2,1-3,5H3/b10-6+.
What are the key properties of (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate?
(6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) (E)-2-methylbut-2-enoate is sourced from PubChem (CID 131752430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).