(2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one

C16H22O4 — CID 162870961

IUPAC(2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)c1c(O)cc2c(c1O)CCC(C)(C)O2
InChIInChI=1S/C16H22O4/c1-5-9(2)14(18)13-11(17)8-12-10(15(13)19)6-7-16(3,4)20-12/h8-9,17,19H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyXTUDXGKSAKSSTA-SECBINFHSA-N
MW278.35 g/mol
LogP3.43
Rot. Bonds3

About (2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one

(2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one (PubChem CID 162870961) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one
PubChem CID162870961
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)c1c(O)cc2c(c1O)CCC(C)(C)O2
InChIInChI=1S/C16H22O4/c1-5-9(2)14(18)13-11(17)8-12-10(15(13)19)6-7-16(3,4)20-12/h8-9,17,19H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyXTUDXGKSAKSSTA-SECBINFHSA-N
XLogP3.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-2-methylbutan-1-one
CID 163193364
2,2-dimethyl-7-propyl-3,4-dihydrochromen-5-ol
CID 118325055
2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one
CID 71458439
1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-1-one
CID 15587474
[(2S)-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-phenylmethanone
CID 162875840
4-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-3-one
CID 20697552
2-amino-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-1-one
CID 84696853
5-hydroxy-2,2,8-trimethyl-3,4,8,9-tetrahydropyrano[3,4-g]chromen-6-one
CID 11623082
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 91864551
5-bromo-2,2-dimethyl-3,4-dihydrochromen-6-ol
CID 101113077
6-hydroxy-2,2-dimethyl-3,4-dihydrochromene-7-carbaldehyde
CID 20818420
5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
CID 11034042

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one?
The IUPAC name of (2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one (CID 162870961) is (2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one.
What is the SMILES notation for (2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one?
The canonical SMILES for (2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one is CC[C@@H](C)C(=O)c1c(O)cc2c(c1O)CCC(C)(C)O2.
What is the InChIKey of (2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one?
The InChIKey is XTUDXGKSAKSSTA-SECBINFHSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-9(2)14(18)13-11(17)8-12-10(15(13)19)6-7-16(3,4)20-12/h8-9,17,19H,5-7H2,1-4H3/t9-/m1/s1.
What are the key properties of (2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one?
(2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one has a molecular weight of 278.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylbutan-1-one is sourced from PubChem (CID 162870961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).