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

C18H22O6 — CID 163019483

IUPAC(8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate
SMILESCCC(=O)OC1C2=C(C)C(=O)OC2=CC2(O)C(=O)CCC(C)C12C
InChIInChI=1S/C18H22O6/c1-5-13(20)24-15-14-10(3)16(21)23-11(14)8-18(22)12(19)7-6-9(2)17(15,18)4/h8-9,15,22H,5-7H2,1-4H3
InChIKeyLUXCPKCHXRKQAY-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.82
Rot. Bonds2

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

(8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate (PubChem CID 163019483) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is (8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate.

Molecular Properties

Compound Name(8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate
PubChem CID163019483
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name(8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate
SMILESCCC(=O)OC1C2=C(C)C(=O)OC2=CC2(O)C(=O)CCC(C)C12C
InChIInChI=1S/C18H22O6/c1-5-13(20)24-15-14-10(3)16(21)23-11(14)8-18(22)12(19)7-6-9(2)17(15,18)4/h8-9,15,22H,5-7H2,1-4H3
InChIKeyLUXCPKCHXRKQAY-UHFFFAOYSA-N
XLogP1.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate?
The IUPAC name of (8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate (CID 163019483) is (8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate.
What is the SMILES notation for (8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate?
The canonical SMILES for (8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate is CCC(=O)OC1C2=C(C)C(=O)OC2=CC2(O)C(=O)CCC(C)C12C.
What is the InChIKey of (8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate?
The InChIKey is LUXCPKCHXRKQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-5-13(20)24-15-14-10(3)16(21)23-11(14)8-18(22)12(19)7-6-9(2)17(15,18)4/h8-9,15,22H,5-7H2,1-4H3.
What are the key properties of (8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate?
(8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate has a molecular weight of 334.37 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate is sourced from PubChem (CID 163019483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).