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

C21H28O5 — CID 6475612

IUPAC[(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1
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/b8-7+,14-9+/t13-,18-,20+,21-/m0/s1
InChIKeyAYCHHMYWQIVWMV-NPHCTNCVSA-N
MW360.45 g/mol
LogP3.26
Rot. Bonds5

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

[(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate (PubChem CID 6475612) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
PubChem CID6475612
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1
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/b8-7+,14-9+/t13-,18-,20+,21-/m0/s1
InChIKeyAYCHHMYWQIVWMV-NPHCTNCVSA-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'}

Analyze [(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
The IUPAC name of [(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate (CID 6475612) is [(7R,8R,8aR)-3-[(1E,3E,5S)-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 [(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
The canonical SMILES for [(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate is CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1.
What is the InChIKey of [(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
The InChIKey is AYCHHMYWQIVWMV-NPHCTNCVSA-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/b8-7+,14-9+/t13-,18-,20+,21-/m0/s1.
What are the key properties of [(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
[(7R,8R,8aR)-3-[(1E,3E,5S)-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 [(7R,8R,8aR)-3-[(1E,3E,5S)-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 6475612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).