ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate

C24H28O6 — CID 10597779

IUPACethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate
SMILESCCC/C(=C\C(=O)OCC)c1c2c(c3oc(C)c(C)c(=O)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C24H28O6/c1-7-9-15(12-17(25)28-8-2)18-21(27)19-20(26)13(3)14(4)29-22(19)16-10-11-24(5,6)30-23(16)18/h10-12,27H,7-9H2,1-6H3/b15-12+
InChIKeyWQADCGFFNUACAM-NTCAYCPXSA-N
MW412.48 g/mol
LogP5.05
Rot. Bonds5

About ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate

ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate (PubChem CID 10597779) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate
PubChem CID10597779
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Nameethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate
SMILESCCC/C(=C\C(=O)OCC)c1c2c(c3oc(C)c(C)c(=O)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C24H28O6/c1-7-9-15(12-17(25)28-8-2)18-21(27)19-20(26)13(3)14(4)29-22(19)16-10-11-24(5,6)30-23(16)18/h10-12,27H,7-9H2,1-6H3/b15-12+
InChIKeyWQADCGFFNUACAM-NTCAYCPXSA-N
XLogP5.05
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate?
The IUPAC name of ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate (CID 10597779) is ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate is CCC/C(=C\C(=O)OCC)c1c2c(c3oc(C)c(C)c(=O)c3c1O)C=CC(C)(C)O2.
What is the InChIKey of ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate?
The InChIKey is WQADCGFFNUACAM-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H28O6/c1-7-9-15(12-17(25)28-8-2)18-21(27)19-20(26)13(3)14(4)29-22(19)16-10-11-24(5,6)30-23(16)18/h10-12,27H,7-9H2,1-6H3/b15-12+.
What are the key properties of ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate?
ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate has a molecular weight of 412.48 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxopyrano[2,3-h]chromen-6-yl)hex-2-enoate is sourced from PubChem (CID 10597779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).