(6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol

C20H20O5 — CID 23958191

IUPAC(6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol
SMILESCC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)c(O)c3OC[C@@H]21
InChIInChI=1S/C20H20O5/c1-10(2)3-4-11-7-13-14-9-24-20-12(5-6-15(21)18(20)23)19(14)25-17(13)8-16(11)22/h3,5-8,14,19,21-23H,4,9H2,1-2H3/t14-,19-/m0/s1
InChIKeySZNSHIQLQZDXHP-LIRRHRJNSA-N
MW340.38 g/mol
LogP3.92
Rot. Bonds2

About (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol

(6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol (PubChem CID 23958191) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol.

Molecular Properties

Compound Name(6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol
PubChem CID23958191
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol
SMILESCC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)c(O)c3OC[C@@H]21
InChIInChI=1S/C20H20O5/c1-10(2)3-4-11-7-13-14-9-24-20-12(5-6-15(21)18(20)23)19(14)25-17(13)8-16(11)22/h3,5-8,14,19,21-23H,4,9H2,1-2H3/t14-,19-/m0/s1
InChIKeySZNSHIQLQZDXHP-LIRRHRJNSA-N
XLogP3.92
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol?
The IUPAC name of (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol (CID 23958191) is (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol.
What is the SMILES notation for (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol?
The canonical SMILES for (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol is CC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)c(O)c3OC[C@@H]21.
What is the InChIKey of (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol?
The InChIKey is SZNSHIQLQZDXHP-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H20O5/c1-10(2)3-4-11-7-13-14-9-24-20-12(5-6-15(21)18(20)23)19(14)25-17(13)8-16(11)22/h3,5-8,14,19,21-23H,4,9H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol?
(6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol has a molecular weight of 340.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,4,9-triol is sourced from PubChem (CID 23958191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).