(4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one

C16H16O4 — CID 642133

IUPAC(4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one
SMILESCOc1cc(C)c2c(c1O)C(=O)c1occ(C)c1[C@H]2C
InChIInChI=1S/C16H16O4/c1-7-5-10(19-4)14(17)13-11(7)9(3)12-8(2)6-20-16(12)15(13)18/h5-6,9,17H,1-4H3/t9-/m0/s1
InChIKeyYOCKMUBDIPBIHX-VIFPVBQESA-N
MW272.30 g/mol
LogP3.31
Rot. Bonds1

About (4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one

(4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one (PubChem CID 642133) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one
PubChem CID642133
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one
SMILESCOc1cc(C)c2c(c1O)C(=O)c1occ(C)c1[C@H]2C
InChIInChI=1S/C16H16O4/c1-7-5-10(19-4)14(17)13-11(7)9(3)12-8(2)6-20-16(12)15(13)18/h5-6,9,17H,1-4H3/t9-/m0/s1
InChIKeyYOCKMUBDIPBIHX-VIFPVBQESA-N
XLogP3.31
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one?
The IUPAC name of (4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one (CID 642133) is (4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one.
What is the SMILES notation for (4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one?
The canonical SMILES for (4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one is COc1cc(C)c2c(c1O)C(=O)c1occ(C)c1[C@H]2C.
What is the InChIKey of (4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one?
The InChIKey is YOCKMUBDIPBIHX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16O4/c1-7-5-10(19-4)14(17)13-11(7)9(3)12-8(2)6-20-16(12)15(13)18/h5-6,9,17H,1-4H3/t9-/m0/s1.
What are the key properties of (4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one?
(4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one has a molecular weight of 272.30 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-hydroxy-7-methoxy-3,4,5-trimethyl-4H-benzo[f][1]benzofuran-9-one is sourced from PubChem (CID 642133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).