(2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C16H20O4 — CID 162885818

IUPAC(2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c(O)c(C)c2c(c1O)C(=O)C[C@H](C)O2
InChIInChI=1S/C16H20O4/c1-8(2)5-6-11-14(18)10(4)16-13(15(11)19)12(17)7-9(3)20-16/h5,9,18-19H,6-7H2,1-4H3/t9-/m0/s1
InChIKeyZSHQWJSVJJBSBS-VIFPVBQESA-N
MW276.33 g/mol
LogP3.27
Rot. Bonds2

About (2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 162885818) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID162885818
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c(O)c(C)c2c(c1O)C(=O)C[C@H](C)O2
InChIInChI=1S/C16H20O4/c1-8(2)5-6-11-14(18)10(4)16-13(15(11)19)12(17)7-9(3)20-16/h5,9,18-19H,6-7H2,1-4H3/t9-/m0/s1
InChIKeyZSHQWJSVJJBSBS-VIFPVBQESA-N
XLogP3.27
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 ≤ 53.27
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 (2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 162885818) is (2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is CC(C)=CCc1c(O)c(C)c2c(c1O)C(=O)C[C@H](C)O2.
What is the InChIKey of (2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is ZSHQWJSVJJBSBS-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20O4/c1-8(2)5-6-11-14(18)10(4)16-13(15(11)19)12(17)7-9(3)20-16/h5,9,18-19H,6-7H2,1-4H3/t9-/m0/s1.
What are the key properties of (2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 276.33 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162885818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).