(4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol

C20H20O5 — CID 10497344

IUPAC(4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol
SMILESCc1ccc2c(c1)OC(O)C21CC[C@@]2(O)c3ccc(C)cc3O[C@H]2O1
InChIInChI=1S/C20H20O5/c1-11-3-5-13-15(9-11)24-18-19(13,22)7-8-20(25-18)14-6-4-12(2)10-16(14)23-17(20)21/h3-6,9-10,17-18,21-22H,7-8H2,1-2H3/t17?,18-,19+,20?/m0/s1
InChIKeyYMKQULZUUJUBPP-FUFFSDJGSA-N
MW340.38 g/mol
LogP2.63
Rot. Bonds

About (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol

(4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol (PubChem CID 10497344) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol.

Molecular Properties

Compound Name(4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol
PubChem CID10497344
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol
SMILESCc1ccc2c(c1)OC(O)C21CC[C@@]2(O)c3ccc(C)cc3O[C@H]2O1
InChIInChI=1S/C20H20O5/c1-11-3-5-13-15(9-11)24-18-19(13,22)7-8-20(25-18)14-6-4-12(2)10-16(14)23-17(20)21/h3-6,9-10,17-18,21-22H,7-8H2,1-2H3/t17?,18-,19+,20?/m0/s1
InChIKeyYMKQULZUUJUBPP-FUFFSDJGSA-N
XLogP2.63
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol?
The IUPAC name of (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol (CID 10497344) is (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol.
What is the SMILES notation for (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol?
The canonical SMILES for (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol is Cc1ccc2c(c1)OC(O)C21CC[C@@]2(O)c3ccc(C)cc3O[C@H]2O1.
What is the InChIKey of (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol?
The InChIKey is YMKQULZUUJUBPP-FUFFSDJGSA-N. The full InChI is InChI=1S/C20H20O5/c1-11-3-5-13-15(9-11)24-18-19(13,22)7-8-20(25-18)14-6-4-12(2)10-16(14)23-17(20)21/h3-6,9-10,17-18,21-22H,7-8H2,1-2H3/t17?,18-,19+,20?/m0/s1.
What are the key properties of (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol?
(4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol has a molecular weight of 340.38 g/mol, XLogP of 2.63, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol is sourced from PubChem (CID 10497344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).