(3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one

C16H20O4 — CID 170989190

IUPAC(3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one
SMILESCC(C)=CCc1cc(O)cc2c1OC(C)(C)[C@@H](O)C2=O
InChIInChI=1S/C16H20O4/c1-9(2)5-6-10-7-11(17)8-12-13(18)15(19)16(3,4)20-14(10)12/h5,7-8,15,17,19H,6H2,1-4H3/t15-/m0/s1
InChIKeyJLUSAVGWIKYDNE-HNNXBMFYSA-N
MW276.33 g/mol
LogP2.62
Rot. Bonds2

About (3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one

(3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one (PubChem CID 170989190) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one.

Molecular Properties

Compound Name(3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one
PubChem CID170989190
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one
SMILESCC(C)=CCc1cc(O)cc2c1OC(C)(C)[C@@H](O)C2=O
InChIInChI=1S/C16H20O4/c1-9(2)5-6-10-7-11(17)8-12-13(18)15(19)16(3,4)20-14(10)12/h5,7-8,15,17,19H,6H2,1-4H3/t15-/m0/s1
InChIKeyJLUSAVGWIKYDNE-HNNXBMFYSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one?
The IUPAC name of (3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one (CID 170989190) is (3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one.
What is the SMILES notation for (3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one?
The canonical SMILES for (3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one is CC(C)=CCc1cc(O)cc2c1OC(C)(C)[C@@H](O)C2=O.
What is the InChIKey of (3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one?
The InChIKey is JLUSAVGWIKYDNE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20O4/c1-9(2)5-6-10-7-11(17)8-12-13(18)15(19)16(3,4)20-14(10)12/h5,7-8,15,17,19H,6H2,1-4H3/t15-/m0/s1.
What are the key properties of (3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one?
(3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one has a molecular weight of 276.33 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,6-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3H-chromen-4-one is sourced from PubChem (CID 170989190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).