7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione

C28H38O5 — CID 166636302

IUPAC7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)c2c(CC(C)C)cc(=O)oc2C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C28H38O5/c1-16(2)9-11-28(12-10-17(3)4)26(31)23-20(13-18(5)6)15-22(30)33-25(23)24(27(28)32)21(29)14-19(7)8/h9-10,15,18-19,32H,11-14H2,1-8H3
InChIKeyLNNUAWRJTXDEQL-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.62
Rot. Bonds9

About 7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione

7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione (PubChem CID 166636302) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione.

Molecular Properties

Compound Name7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione
PubChem CID166636302
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)c2c(CC(C)C)cc(=O)oc2C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C28H38O5/c1-16(2)9-11-28(12-10-17(3)4)26(31)23-20(13-18(5)6)15-22(30)33-25(23)24(27(28)32)21(29)14-19(7)8/h9-10,15,18-19,32H,11-14H2,1-8H3
InChIKeyLNNUAWRJTXDEQL-UHFFFAOYSA-N
XLogP6.62
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.62
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

Elasnin
CID 54685126
Hyperguinone B
CID 10337575
Lupulone A
CID 11223675
Violapyrone D
CID 72947853
Mahureone D
CID 54708912
[3,5-Dibutyl-2-oxo-6-(6-oxoundecan-5-yl)pyran-4-yl] acetate
CID 21603623
3-(3-Cyclohexylpropanoyl)-4-hydroxy-6-methylpyran-2-one
CID 85824605
Lupulone B
CID 11258041
Hyperguinone A
CID 11759310
3-[(2R,3R)-5-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
CID 16077643
Petiolin B
CID 44576741
Mahureone E
CID 54676275

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione?
The IUPAC name of 7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione (CID 166636302) is 7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione.
What is the SMILES notation for 7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione?
The canonical SMILES for 7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione is CC(C)=CCC1(CC=C(C)C)C(=O)c2c(CC(C)C)cc(=O)oc2C(C(=O)CC(C)C)=C1O.
What is the InChIKey of 7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione?
The InChIKey is LNNUAWRJTXDEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-16(2)9-11-28(12-10-17(3)4)26(31)23-20(13-18(5)6)15-22(30)33-25(23)24(27(28)32)21(29)14-19(7)8/h9-10,15,18-19,32H,11-14H2,1-8H3.
What are the key properties of 7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione?
7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione has a molecular weight of 454.61 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)-4-(2-methylpropyl)chromene-2,5-dione is sourced from PubChem (CID 166636302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).