[3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate

C21H28O7 — CID 122198271

IUPAC[3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate
SMILESCCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(C(O)C(C)O)OC=C2C1=O
InChIInChI=1S/C21H28O7/c1-6-11(2)7-12(3)20(26)28-21(5)17(23)9-14-8-16(18(24)13(4)22)27-10-15(14)19(21)25/h8-13,18,22,24H,6-7H2,1-5H3
InChIKeyBQPLVAHGIZMMKM-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.98
Rot. Bonds7

About [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate

[3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate (PubChem CID 122198271) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate.

Molecular Properties

Compound Name[3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate
PubChem CID122198271
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate
SMILESCCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(C(O)C(C)O)OC=C2C1=O
InChIInChI=1S/C21H28O7/c1-6-11(2)7-12(3)20(26)28-21(5)17(23)9-14-8-16(18(24)13(4)22)27-10-15(14)19(21)25/h8-13,18,22,24H,6-7H2,1-5H3
InChIKeyBQPLVAHGIZMMKM-UHFFFAOYSA-N
XLogP1.98
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate?
The IUPAC name of [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate (CID 122198271) is [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate.
What is the SMILES notation for [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate?
The canonical SMILES for [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate is CCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(C(O)C(C)O)OC=C2C1=O.
What is the InChIKey of [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate?
The InChIKey is BQPLVAHGIZMMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O7/c1-6-11(2)7-12(3)20(26)28-21(5)17(23)9-14-8-16(18(24)13(4)22)27-10-15(14)19(21)25/h8-13,18,22,24H,6-7H2,1-5H3.
What are the key properties of [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate?
[3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate has a molecular weight of 392.45 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dimethylhexanoate is sourced from PubChem (CID 122198271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).