(5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one

C17H18O5 — CID 641371

IUPAC(5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one
SMILESCOC1=C[C@](C)(O)c2c(c(OC)c3occ(C)c3c2C)C1=O
InChIInChI=1S/C17H18O5/c1-8-7-22-16-11(8)9(2)13-12(15(16)21-5)14(18)10(20-4)6-17(13,3)19/h6-7,19H,1-5H3/t17-/m0/s1
InChIKeyZSZNQNMKQOVZAE-KRWDZBQOSA-N
MW302.33 g/mol
LogP2.99
Rot. Bonds2

About (5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one

(5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one (PubChem CID 641371) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one
PubChem CID641371
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one
SMILESCOC1=C[C@](C)(O)c2c(c(OC)c3occ(C)c3c2C)C1=O
InChIInChI=1S/C17H18O5/c1-8-7-22-16-11(8)9(2)13-12(15(16)21-5)14(18)10(20-4)6-17(13,3)19/h6-7,19H,1-5H3/t17-/m0/s1
InChIKeyZSZNQNMKQOVZAE-KRWDZBQOSA-N
XLogP2.99
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one?
The IUPAC name of (5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one (CID 641371) is (5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one.
What is the SMILES notation for (5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one?
The canonical SMILES for (5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one is COC1=C[C@](C)(O)c2c(c(OC)c3occ(C)c3c2C)C1=O.
What is the InChIKey of (5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one?
The InChIKey is ZSZNQNMKQOVZAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18O5/c1-8-7-22-16-11(8)9(2)13-12(15(16)21-5)14(18)10(20-4)6-17(13,3)19/h6-7,19H,1-5H3/t17-/m0/s1.
What are the key properties of (5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one?
(5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one has a molecular weight of 302.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-7,9-dimethoxy-3,4,5-trimethylbenzo[f][1]benzofuran-8-one is sourced from PubChem (CID 641371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).