(9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate

C20H24O6 — CID 85358574

IUPAC(9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C2=C(C)C(=O)OC2(O)C=C2C(=O)CCC(C)C21C
InChIInChI=1S/C20H24O6/c1-10(2)8-15(22)25-17-16-12(4)18(23)26-20(16,24)9-13-14(21)7-6-11(3)19(13,17)5/h8-9,11,17,24H,6-7H2,1-5H3
InChIKeyVZTXGPWRBOVDPF-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.37
Rot. Bonds2

About (9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate

(9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate (PubChem CID 85358574) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate
PubChem CID85358574
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C2=C(C)C(=O)OC2(O)C=C2C(=O)CCC(C)C21C
InChIInChI=1S/C20H24O6/c1-10(2)8-15(22)25-17-16-12(4)18(23)26-20(16,24)9-13-14(21)7-6-11(3)19(13,17)5/h8-9,11,17,24H,6-7H2,1-5H3
InChIKeyVZTXGPWRBOVDPF-UHFFFAOYSA-N
XLogP2.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate?
The IUPAC name of (9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate (CID 85358574) is (9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate?
The canonical SMILES for (9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate is CC(C)=CC(=O)OC1C2=C(C)C(=O)OC2(O)C=C2C(=O)CCC(C)C21C.
What is the InChIKey of (9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate?
The InChIKey is VZTXGPWRBOVDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-10(2)8-15(22)25-17-16-12(4)18(23)26-20(16,24)9-13-14(21)7-6-11(3)19(13,17)5/h8-9,11,17,24H,6-7H2,1-5H3.
What are the key properties of (9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate?
(9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 85358574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).