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

C26H36O4 — CID 162849219

IUPAC(4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one
SMILESCC(C)=CCC1=C2OC(C)(C)C=C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3/t26-/m1/s1
InChIKeyWOAGFYGUGHOSMR-AREMUKBSSA-N
MW412.57 g/mol
LogP6.31
Rot. Bonds7

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

(4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one (PubChem CID 162849219) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one.

Molecular Properties

Compound Name(4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one
PubChem CID162849219
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one
SMILESCC(C)=CCC1=C2OC(C)(C)C=C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3/t26-/m1/s1
InChIKeyWOAGFYGUGHOSMR-AREMUKBSSA-N
XLogP6.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.31
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 (4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one?
The IUPAC name of (4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one (CID 162849219) is (4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one.
What is the SMILES notation for (4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one?
The canonical SMILES for (4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one is CC(C)=CCC1=C2OC(C)(C)C=C[C@]2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O.
What is the InChIKey of (4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one?
The InChIKey is WOAGFYGUGHOSMR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3/t26-/m1/s1.
What are the key properties of (4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one?
(4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one has a molecular weight of 412.57 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one is sourced from PubChem (CID 162849219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).