(1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate

C20H26O5 — CID 85087497

IUPAC(1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C2C(CC(C)C3C=CC(=O)C31C)OC(=O)C2C
InChIInChI=1S/C20H26O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-8,11-14,17-18H,9H2,1-5H3
InChIKeyWUJIVXGLPLDVMY-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.84
Rot. Bonds2

About (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate

(1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate (PubChem CID 85087497) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate
PubChem CID85087497
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C2C(CC(C)C3C=CC(=O)C31C)OC(=O)C2C
InChIInChI=1S/C20H26O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-8,11-14,17-18H,9H2,1-5H3
InChIKeyWUJIVXGLPLDVMY-UHFFFAOYSA-N
XLogP2.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate?
The IUPAC name of (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate (CID 85087497) is (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate?
The canonical SMILES for (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate is CC(C)=CC(=O)OC1C2C(CC(C)C3C=CC(=O)C31C)OC(=O)C2C.
What is the InChIKey of (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate?
The InChIKey is WUJIVXGLPLDVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-8,11-14,17-18H,9H2,1-5H3.
What are the key properties of (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate?
(1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 85087497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).