3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one

C19H28O6 — CID 74137511

IUPAC3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILESCCC(C)C(O)C(C)(O)C=CC1=CC2=CC(=O)C(C)(O)C(O)C2CO1
InChIInChI=1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3
InChIKeyZMOXNUGOJSHBRR-UHFFFAOYSA-N
MW352.43 g/mol
LogP0.85
Rot. Bonds5

About 3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one

3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one (PubChem CID 74137511) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one.

Molecular Properties

Compound Name3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
PubChem CID74137511
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILESCCC(C)C(O)C(C)(O)C=CC1=CC2=CC(=O)C(C)(O)C(O)C2CO1
InChIInChI=1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3
InChIKeyZMOXNUGOJSHBRR-UHFFFAOYSA-N
XLogP0.85
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The IUPAC name of 3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one (CID 74137511) is 3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one.
What is the SMILES notation for 3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The canonical SMILES for 3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one is CCC(C)C(O)C(C)(O)C=CC1=CC2=CC(=O)C(C)(O)C(O)C2CO1.
What is the InChIKey of 3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The InChIKey is ZMOXNUGOJSHBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3.
What are the key properties of 3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one has a molecular weight of 352.43 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one is sourced from PubChem (CID 74137511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).