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

C18H22O5 — CID 21188193

IUPAC(7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
SMILESCCC(=O)OC1C(O)C=C2C=C3OC(=O)C(C)=C3CC2(C)C1C
InChIInChI=1S/C18H22O5/c1-5-15(20)23-16-10(3)18(4)8-12-9(2)17(21)22-14(12)7-11(18)6-13(16)19/h6-7,10,13,16,19H,5,8H2,1-4H3
InChIKeyDQXLJTAGDAELBM-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.41
Rot. Bonds2

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

(7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate (PubChem CID 21188193) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate.

Molecular Properties

Compound Name(7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
PubChem CID21188193
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
SMILESCCC(=O)OC1C(O)C=C2C=C3OC(=O)C(C)=C3CC2(C)C1C
InChIInChI=1S/C18H22O5/c1-5-15(20)23-16-10(3)18(4)8-12-9(2)17(21)22-14(12)7-11(18)6-13(16)19/h6-7,10,13,16,19H,5,8H2,1-4H3
InChIKeyDQXLJTAGDAELBM-UHFFFAOYSA-N
XLogP2.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate?
The IUPAC name of (7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate (CID 21188193) is (7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate.
What is the SMILES notation for (7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate?
The canonical SMILES for (7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate is CCC(=O)OC1C(O)C=C2C=C3OC(=O)C(C)=C3CC2(C)C1C.
What is the InChIKey of (7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate?
The InChIKey is DQXLJTAGDAELBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-5-15(20)23-16-10(3)18(4)8-12-9(2)17(21)22-14(12)7-11(18)6-13(16)19/h6-7,10,13,16,19H,5,8H2,1-4H3.
What are the key properties of (7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate?
(7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate has a molecular weight of 318.37 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate is sourced from PubChem (CID 21188193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).