(3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate

C20H24O5 — CID 162925546

IUPAC(3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)=C2C(=O)C=CC2(C)C2OC(=O)C(C)C12
InChIInChI=1S/C20H24O5/c1-6-10(2)18(22)24-14-9-11(3)16-13(21)7-8-20(16,5)17-15(14)12(4)19(23)25-17/h6-8,12,14-15,17H,9H2,1-5H3
InChIKeyZOWOGSIYKBCTIJ-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.91
Rot. Bonds2

About (3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate

(3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate (PubChem CID 162925546) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate
PubChem CID162925546
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC(C)=C2C(=O)C=CC2(C)C2OC(=O)C(C)C12
InChIInChI=1S/C20H24O5/c1-6-10(2)18(22)24-14-9-11(3)16-13(21)7-8-20(16,5)17-15(14)12(4)19(23)25-17/h6-8,12,14-15,17H,9H2,1-5H3
InChIKeyZOWOGSIYKBCTIJ-UHFFFAOYSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
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 (3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate?
The IUPAC name of (3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate (CID 162925546) is (3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate?
The canonical SMILES for (3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC(C)=C2C(=O)C=CC2(C)C2OC(=O)C(C)C12.
What is the InChIKey of (3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate?
The InChIKey is ZOWOGSIYKBCTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-10(2)18(22)24-14-9-11(3)16-13(21)7-8-20(16,5)17-15(14)12(4)19(23)25-17/h6-8,12,14-15,17H,9H2,1-5H3.
What are the key properties of (3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate?
(3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,9a-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162925546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).