[3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate

C21H28O5 — CID 78412001

IUPAC[3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
SMILESCCC(C)C=C(C)C=CC1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1
InChIInChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3
InChIKeyAYCHHMYWQIVWMV-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.26
Rot. Bonds5

About [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate

[3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate (PubChem CID 78412001) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate.

Molecular Properties

Compound Name[3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
PubChem CID78412001
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
SMILESCCC(C)C=C(C)C=CC1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1
InChIInChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3
InChIKeyAYCHHMYWQIVWMV-UHFFFAOYSA-N
XLogP3.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

isochromophilone IV
CID 6451122
Chaetomugilin R
CID 53358200
(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
CID 6475611
Isochromophilone III
CID 6450548
Bulgarialactone B
CID 46927881
Penicilazaphilone B
CID 46871989
Deep Purple
CID 10223268
(9aR)-6-(hydroxymethyl)-3-[(Z)-1-hydroxy-10-methyl-3-oxododec-1-enyl]-9a-methyl-5,6-dihydrofuro[3,2-g]isochromene-2,9-dione
CID 49864119
CT2108A
CID 9977422
Bulgarialactone A
CID 49864117
8-epi-isochromophilone III
CID 139583663
T22Azaphilone
CID 76326344

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
The IUPAC name of [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate (CID 78412001) is [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate.
What is the SMILES notation for [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
The canonical SMILES for [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate is CCC(C)C=C(C)C=CC1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1.
What is the InChIKey of [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
The InChIKey is AYCHHMYWQIVWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3.
What are the key properties of [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
[3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate has a molecular weight of 360.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylhepta-1,3-dienyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate is sourced from PubChem (CID 78412001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).