(1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one

C20H20O5 — CID 23983654

IUPAC(1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one
SMILESC=C[C@@]1(C)C[C@@]2(OC[C@@]3(C)O[C@@H]23)Oc2c1c(=O)oc1cccc(C)c21
InChIInChI=1S/C20H20O5/c1-5-18(3)9-20(17-19(4,25-17)10-22-20)24-15-13-11(2)7-6-8-12(13)23-16(21)14(15)18/h5-8,17H,1,9-10H2,2-4H3/t17-,18+,19-,20-/m1/s1
InChIKeyAWNULKZWGIHZJH-IYWMVGAKSA-N
MW340.38 g/mol
LogP3.21
Rot. Bonds1

About (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one

(1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one (PubChem CID 23983654) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one.

Molecular Properties

Compound Name(1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one
PubChem CID23983654
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one
SMILESC=C[C@@]1(C)C[C@@]2(OC[C@@]3(C)O[C@@H]23)Oc2c1c(=O)oc1cccc(C)c21
InChIInChI=1S/C20H20O5/c1-5-18(3)9-20(17-19(4,25-17)10-22-20)24-15-13-11(2)7-6-8-12(13)23-16(21)14(15)18/h5-8,17H,1,9-10H2,2-4H3/t17-,18+,19-,20-/m1/s1
InChIKeyAWNULKZWGIHZJH-IYWMVGAKSA-N
XLogP3.21
TPSA61.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one?
The IUPAC name of (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one (CID 23983654) is (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one.
What is the SMILES notation for (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one?
The canonical SMILES for (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one is C=C[C@@]1(C)C[C@@]2(OC[C@@]3(C)O[C@@H]23)Oc2c1c(=O)oc1cccc(C)c21.
What is the InChIKey of (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one?
The InChIKey is AWNULKZWGIHZJH-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H20O5/c1-5-18(3)9-20(17-19(4,25-17)10-22-20)24-15-13-11(2)7-6-8-12(13)23-16(21)14(15)18/h5-8,17H,1,9-10H2,2-4H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one?
(1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one has a molecular weight of 340.38 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,4'R,5R)-4'-ethenyl-1,4',10'-trimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,2'-3H-pyrano[3,2-c]chromene]-5'-one is sourced from PubChem (CID 23983654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).