(9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione

C20H22O6 — CID 14467636

IUPAC(9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione
SMILESC[C@H]1Cc2c(O)c3c(c(O)c2O1)[C@@]1(C)CCC(=O)C(C)(C)C1=C(O)C3=O
InChIInChI=1S/C20H22O6/c1-8-7-9-13(22)11-12(15(24)17(9)26-8)20(4)6-5-10(21)19(2,3)18(20)16(25)14(11)23/h8,22,24-25H,5-7H2,1-4H3/t8-,20+/m0/s1
InChIKeyGWRKJHSVPDIUPU-FFVOIRBGSA-N
MW358.39 g/mol
LogP3.08
Rot. Bonds

About (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione

(9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione (PubChem CID 14467636) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione.

Molecular Properties

Compound Name(9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione
PubChem CID14467636
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione
SMILESC[C@H]1Cc2c(O)c3c(c(O)c2O1)[C@@]1(C)CCC(=O)C(C)(C)C1=C(O)C3=O
InChIInChI=1S/C20H22O6/c1-8-7-9-13(22)11-12(15(24)17(9)26-8)20(4)6-5-10(21)19(2,3)18(20)16(25)14(11)23/h8,22,24-25H,5-7H2,1-4H3/t8-,20+/m0/s1
InChIKeyGWRKJHSVPDIUPU-FFVOIRBGSA-N
XLogP3.08
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione?
The IUPAC name of (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione (CID 14467636) is (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione.
What is the SMILES notation for (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione?
The canonical SMILES for (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione is C[C@H]1Cc2c(O)c3c(c(O)c2O1)[C@@]1(C)CCC(=O)C(C)(C)C1=C(O)C3=O.
What is the InChIKey of (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione?
The InChIKey is GWRKJHSVPDIUPU-FFVOIRBGSA-N. The full InChI is InChI=1S/C20H22O6/c1-8-7-9-13(22)11-12(15(24)17(9)26-8)20(4)6-5-10(21)19(2,3)18(20)16(25)14(11)23/h8,22,24-25H,5-7H2,1-4H3/t8-,20+/m0/s1.
What are the key properties of (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione?
(9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione has a molecular weight of 358.39 g/mol, XLogP of 3.08, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11bR)-5,7,11-trihydroxy-4,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-3,6-dione is sourced from PubChem (CID 14467636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).