2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one

C21H22O5 — CID 126659206

IUPAC2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILESC=C/C(=C\C=C\O)C1CC(=O)c2c(OC)cc3c(c2O1)C=CC(C)(C)O3
InChIInChI=1S/C21H22O5/c1-5-13(7-6-10-22)16-11-15(23)19-18(24-4)12-17-14(20(19)25-16)8-9-21(2,3)26-17/h5-10,12,16,22H,1,11H2,2-4H3/b10-6+,13-7+
InChIKeyMWGXZSLWZWIYHY-OIGXVCCLSA-N
MW354.40 g/mol
LogP4.40
Rot. Bonds4

About 2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one

2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one (PubChem CID 126659206) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
PubChem CID126659206
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILESC=C/C(=C\C=C\O)C1CC(=O)c2c(OC)cc3c(c2O1)C=CC(C)(C)O3
InChIInChI=1S/C21H22O5/c1-5-13(7-6-10-22)16-11-15(23)19-18(24-4)12-17-14(20(19)25-16)8-9-21(2,3)26-17/h5-10,12,16,22H,1,11H2,2-4H3/b10-6+,13-7+
InChIKeyMWGXZSLWZWIYHY-OIGXVCCLSA-N
XLogP4.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
The IUPAC name of 2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one (CID 126659206) is 2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one.
What is the SMILES notation for 2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
The canonical SMILES for 2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one is C=C/C(=C\C=C\O)C1CC(=O)c2c(OC)cc3c(c2O1)C=CC(C)(C)O3.
What is the InChIKey of 2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
The InChIKey is MWGXZSLWZWIYHY-OIGXVCCLSA-N. The full InChI is InChI=1S/C21H22O5/c1-5-13(7-6-10-22)16-11-15(23)19-18(24-4)12-17-14(20(19)25-16)8-9-21(2,3)26-17/h5-10,12,16,22H,1,11H2,2-4H3/b10-6+,13-7+.
What are the key properties of 2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one has a molecular weight of 354.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-6-hydroxyhexa-1,3,5-trien-3-yl]-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 126659206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).