7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one

C14H16O4 — CID 139584070

IUPAC7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one
SMILESCc1c(O)cc2c(=O)oc(C[C@@H](C)O)cc2c1C
InChIInChI=1S/C14H16O4/c1-7(15)4-10-5-11-8(2)9(3)13(16)6-12(11)14(17)18-10/h5-7,15-16H,4H2,1-3H3/t7-/m1/s1
InChIKeyDPATWVFAIKWKPY-SSDOTTSWSA-N
MW248.28 g/mol
LogP2.04
Rot. Bonds2

About 7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one

7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one (PubChem CID 139584070) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one.

Molecular Properties

Compound Name7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one
PubChem CID139584070
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one
SMILESCc1c(O)cc2c(=O)oc(C[C@@H](C)O)cc2c1C
InChIInChI=1S/C14H16O4/c1-7(15)4-10-5-11-8(2)9(3)13(16)6-12(11)14(17)18-10/h5-7,15-16H,4H2,1-3H3/t7-/m1/s1
InChIKeyDPATWVFAIKWKPY-SSDOTTSWSA-N
XLogP2.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-hydroxypropyl]isochromen-1-one
CID 25058370
7,8-dihydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one
CID 139591650
3-bromo-4-hydroxy-6-(2-methylpropyl)pyran-2-one
CID 86025202
4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one
CID 163041381
5-(2-hydroxypropyl)-2,3-dimethylphenol
CID 117278410
3-[(2R,4R)-2,4-dihydroxypentyl]-6,8-dihydroxyisochromen-1-one
CID 72947237
6-[(2R)-butan-2-yl]-4-hydroxy-3-methylpyran-2-one
CID 131849055
3-(2-chloro-3,4-dihydroxypentyl)-6,8-dihydroxyisochromen-1-one
CID 146116190
4-(2-hydroxypropyl)-2,3-dimethylphenol
CID 117278408
7-hydroxy-5,6-dimethyl-2-oxochromene-3-carbaldehyde
CID 77050766
9,10-dimethylanthracene-2,3,6,7-tetrol
CID 14292597
methanol;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 175293628

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one?
The IUPAC name of 7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one (CID 139584070) is 7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one.
What is the SMILES notation for 7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one?
The canonical SMILES for 7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one is Cc1c(O)cc2c(=O)oc(C[C@@H](C)O)cc2c1C.
What is the InChIKey of 7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one?
The InChIKey is DPATWVFAIKWKPY-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H16O4/c1-7(15)4-10-5-11-8(2)9(3)13(16)6-12(11)14(17)18-10/h5-7,15-16H,4H2,1-3H3/t7-/m1/s1.
What are the key properties of 7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one?
7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one has a molecular weight of 248.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-[(2R)-2-hydroxypropyl]-5,6-dimethylisochromen-1-one is sourced from PubChem (CID 139584070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).