(11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one

C20H20O4 — CID 59097527

IUPAC(11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one
SMILESCC1=C(C)C2=CC(=O)c3c(c(O)c4oc(C)cc4c3O)[C@@]2(C)CC1
InChIInChI=1S/C20H20O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h7-8,22-23H,5-6H2,1-4H3/t20-/m0/s1
InChIKeyJQHMNZBYDQWTGD-FQEVSTJZSA-N
MW324.38 g/mol
LogP4.66
Rot. Bonds

About (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one

(11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one (PubChem CID 59097527) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one.

Molecular Properties

Compound Name(11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one
PubChem CID59097527
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one
SMILESCC1=C(C)C2=CC(=O)c3c(c(O)c4oc(C)cc4c3O)[C@@]2(C)CC1
InChIInChI=1S/C20H20O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h7-8,22-23H,5-6H2,1-4H3/t20-/m0/s1
InChIKeyJQHMNZBYDQWTGD-FQEVSTJZSA-N
XLogP4.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one?
The IUPAC name of (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one (CID 59097527) is (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one.
What is the SMILES notation for (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one?
The canonical SMILES for (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one is CC1=C(C)C2=CC(=O)c3c(c(O)c4oc(C)cc4c3O)[C@@]2(C)CC1.
What is the InChIKey of (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one?
The InChIKey is JQHMNZBYDQWTGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h7-8,22-23H,5-6H2,1-4H3/t20-/m0/s1.
What are the key properties of (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one?
(11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one has a molecular weight of 324.38 g/mol, XLogP of 4.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one is sourced from PubChem (CID 59097527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).