(2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one

C20H22O5 — CID 163009370

IUPAC(2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one
SMILESC=C[C@@]1(C)C[C@@]2(Oc3c1c(=O)oc1cccc(C)c31)OC(C)(C)[C@@H]2O
InChIInChI=1S/C20H22O5/c1-6-19(5)10-20(17(22)18(3,4)25-20)24-15-13-11(2)8-7-9-12(13)23-16(21)14(15)19/h6-9,17,22H,1,10H2,2-5H3/t17-,19-,20+/m0/s1
InChIKeyWEPZBXOVWNYLTR-YSIASYRMSA-N
MW342.39 g/mol
LogP3.19
Rot. Bonds1

About (2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one

(2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one (PubChem CID 163009370) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one.

Molecular Properties

Compound Name(2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one
PubChem CID163009370
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one
SMILESC=C[C@@]1(C)C[C@@]2(Oc3c1c(=O)oc1cccc(C)c31)OC(C)(C)[C@@H]2O
InChIInChI=1S/C20H22O5/c1-6-19(5)10-20(17(22)18(3,4)25-20)24-15-13-11(2)8-7-9-12(13)23-16(21)14(15)19/h6-9,17,22H,1,10H2,2-5H3/t17-,19-,20+/m0/s1
InChIKeyWEPZBXOVWNYLTR-YSIASYRMSA-N
XLogP3.19
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one?
The IUPAC name of (2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one (CID 163009370) is (2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one.
What is the SMILES notation for (2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one?
The canonical SMILES for (2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one is C=C[C@@]1(C)C[C@@]2(Oc3c1c(=O)oc1cccc(C)c31)OC(C)(C)[C@@H]2O.
What is the InChIKey of (2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one?
The InChIKey is WEPZBXOVWNYLTR-YSIASYRMSA-N. The full InChI is InChI=1S/C20H22O5/c1-6-19(5)10-20(17(22)18(3,4)25-20)24-15-13-11(2)8-7-9-12(13)23-16(21)14(15)19/h6-9,17,22H,1,10H2,2-5H3/t17-,19-,20+/m0/s1.
What are the key properties of (2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one?
(2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one has a molecular weight of 342.39 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3'S,4R)-4-ethenyl-3'-hydroxy-4,4',4',10-tetramethylspiro[3H-pyrano[3,2-c]chromene-2,2'-oxetane]-5-one is sourced from PubChem (CID 163009370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).