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

C21H27ClO5 — CID 163034320

IUPAC[(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-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=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H]2CO1
InChIInChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17-,20-,21+/m1/s1
InChIKeyMMOJJYPBNVVCGY-RUJVYUPYSA-N
MW394.90 g/mol
LogP3.82
Rot. Bonds5

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

[(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate (PubChem CID 163034320) has the molecular formula C21H27ClO5 and a molecular weight of 394.90 g/mol. Its IUPAC name is [(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-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,8aS)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
PubChem CID163034320
Molecular FormulaC21H27ClO5
Molecular Weight394.90 g/mol
Exact Mass394.15
IUPAC Name[(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-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=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H]2CO1
InChIInChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17-,20-,21+/m1/s1
InChIKeyMMOJJYPBNVVCGY-RUJVYUPYSA-N
XLogP3.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(7R,8R,8aR)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 10385992
[(7S,8S,8aS)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 163034316
(7S,8R,8aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
CID 162999953
[(7R,8R,8aS)-5-chloro-3-[(3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 170990409
(7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
CID 139591268
(6aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
CID 6451070
[(1R,7R,8aR)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-8a-hydroxy-1-methoxy-7-methyl-6,8-dioxo-1H-isochromen-7-yl] acetate
CID 100638389
(7S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione
CID 53243889
[3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 57326410
(3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione
CID 170989986
[(6aR)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] acetate
CID 163017923
(6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one
CID 146682946

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-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,8aS)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate (CID 163034320) is [(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-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,8aS)-5-chloro-3-[(1E,3E,5R)-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,8aS)-5-chloro-3-[(1E,3E,5R)-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=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H]2CO1.
What is the InChIKey of [(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
The InChIKey is MMOJJYPBNVVCGY-RUJVYUPYSA-N. The full InChI is InChI=1S/C21H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)20(27-14(4)23)21(5,25)19(24)18(16)22/h7-10,12,17,20,25H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17-,20-,21+/m1/s1.
What are the key properties of [(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate?
[(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-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 394.90 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-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 163034320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).