5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one

C20H22O5 — CID 75968312

IUPAC5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one
SMILESCc1cc2c(O)c3c(c(O)c2o1)C1(C)CCCC(C)(C)C1=C(O)C3=O
InChIInChI=1S/C20H22O5/c1-9-8-10-13(21)11-12(15(23)17(10)25-9)20(4)7-5-6-19(2,3)18(20)16(24)14(11)22/h8,21,23-24H,5-7H2,1-4H3
InChIKeyWYFPXHKGBRCNFN-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.63
Rot. Bonds

About 5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one

5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one (PubChem CID 75968312) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one.

Molecular Properties

Compound Name5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one
PubChem CID75968312
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one
SMILESCc1cc2c(O)c3c(c(O)c2o1)C1(C)CCCC(C)(C)C1=C(O)C3=O
InChIInChI=1S/C20H22O5/c1-9-8-10-13(21)11-12(15(23)17(10)25-9)20(4)7-5-6-19(2,3)18(20)16(24)14(11)22/h8,21,23-24H,5-7H2,1-4H3
InChIKeyWYFPXHKGBRCNFN-UHFFFAOYSA-N
XLogP4.63
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one?
The IUPAC name of 5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one (CID 75968312) is 5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one.
What is the SMILES notation for 5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one?
The canonical SMILES for 5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one is Cc1cc2c(O)c3c(c(O)c2o1)C1(C)CCCC(C)(C)C1=C(O)C3=O.
What is the InChIKey of 5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one?
The InChIKey is WYFPXHKGBRCNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-9-8-10-13(21)11-12(15(23)17(10)25-9)20(4)7-5-6-19(2,3)18(20)16(24)14(11)22/h8,21,23-24H,5-7H2,1-4H3.
What are the key properties of 5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one?
5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one has a molecular weight of 342.39 g/mol, XLogP of 4.63, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-trihydroxy-4,4,9,11b-tetramethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-6-one is sourced from PubChem (CID 75968312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).