7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione

C29H32O5 — CID 122187713

IUPAC7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)c2c(-c3ccccc3)cc(=O)oc2C(C(=O)C(C)C)=C1O
InChIInChI=1S/C29H32O5/c1-17(2)12-14-29(15-13-18(3)4)27(32)23-21(20-10-8-7-9-11-20)16-22(30)34-26(23)24(28(29)33)25(31)19(5)6/h7-13,16,19,33H,14-15H2,1-6H3
InChIKeyUFJPDZLQLLTRAS-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.70
Rot. Bonds7

About 7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione

7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione (PubChem CID 122187713) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is 7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione.

Molecular Properties

Compound Name7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione
PubChem CID122187713
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)c2c(-c3ccccc3)cc(=O)oc2C(C(=O)C(C)C)=C1O
InChIInChI=1S/C29H32O5/c1-17(2)12-14-29(15-13-18(3)4)27(32)23-21(20-10-8-7-9-11-20)16-22(30)34-26(23)24(28(29)33)25(31)19(5)6/h7-13,16,19,33H,14-15H2,1-6H3
InChIKeyUFJPDZLQLLTRAS-UHFFFAOYSA-N
XLogP6.70
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 54686718
CID 54686718
CID 54685311
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CID 54708746
CID 54708746
CID 54684772
CID 54684772
CID 54688880
CID 54688880
CID 54688881
CID 54688881
CID 54688882
CID 54688882
CID 54688883
CID 54688883
CID 54688884
CID 54688884
CID 54688005
CID 54688005
CID 54688006
CID 54688006
CID 54680835
CID 54680835

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione?
The IUPAC name of 7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione (CID 122187713) is 7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione.
What is the SMILES notation for 7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione?
The canonical SMILES for 7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione is CC(C)=CCC1(CC=C(C)C)C(=O)c2c(-c3ccccc3)cc(=O)oc2C(C(=O)C(C)C)=C1O.
What is the InChIKey of 7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione?
The InChIKey is UFJPDZLQLLTRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O5/c1-17(2)12-14-29(15-13-18(3)4)27(32)23-21(20-10-8-7-9-11-20)16-22(30)34-26(23)24(28(29)33)25(31)19(5)6/h7-13,16,19,33H,14-15H2,1-6H3.
What are the key properties of 7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione?
7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione has a molecular weight of 460.57 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione is sourced from PubChem (CID 122187713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).