7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one

C25H34O4 — CID 11258041

IUPAC7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one
SMILESCC(C)=CCC1=C2OC(C)(C)C=CC2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C25H34O4/c1-15(2)9-10-18-21(27)19(20(26)17(5)6)22(28)25(12-11-16(3)4)14-13-24(7,8)29-23(18)25/h9,11,13-14,17,27H,10,12H2,1-8H3
InChIKeyMJXCRNGPAMBYDU-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.92
Rot. Bonds6

About 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one

7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one (PubChem CID 11258041) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one.

Molecular Properties

Compound Name7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one
PubChem CID11258041
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one
SMILESCC(C)=CCC1=C2OC(C)(C)C=CC2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C25H34O4/c1-15(2)9-10-18-21(27)19(20(26)17(5)6)22(28)25(12-11-16(3)4)14-13-24(7,8)29-23(18)25/h9,11,13-14,17,27H,10,12H2,1-8H3
InChIKeyMJXCRNGPAMBYDU-UHFFFAOYSA-N
XLogP5.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one?
The IUPAC name of 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one (CID 11258041) is 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one.
What is the SMILES notation for 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one?
The canonical SMILES for 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one is CC(C)=CCC1=C2OC(C)(C)C=CC2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O.
What is the InChIKey of 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one?
The InChIKey is MJXCRNGPAMBYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-15(2)9-10-18-21(27)19(20(26)17(5)6)22(28)25(12-11-16(3)4)14-13-24(7,8)29-23(18)25/h9,11,13-14,17,27H,10,12H2,1-8H3.
What are the key properties of 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one?
7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one has a molecular weight of 398.54 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one is sourced from PubChem (CID 11258041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).