[(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

C22H27ClO7 — CID 100638389

IUPAC[(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
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@]2(O)[C@H](OC)O1
InChIInChI=1S/C22H27ClO7/c1-7-12(2)10-13(3)8-9-15-11-16-17(23)18(25)21(5,30-14(4)24)19(26)22(16,27)20(28-6)29-15/h8-12,20,27H,7H2,1-6H3/b9-8+,13-10+/t12-,20+,21-,22-/m0/s1
InChIKeyQBTPSJBCRQLPLW-SHJMULCMSA-N
MW438.90 g/mol
LogP3.12
Rot. Bonds6

About [(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

[(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 (PubChem CID 100638389) has the molecular formula C22H27ClO7 and a molecular weight of 438.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID100638389
Molecular FormulaC22H27ClO7
Molecular Weight438.90 g/mol
Exact Mass438.14
IUPAC Name[(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
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@]2(O)[C@H](OC)O1
InChIInChI=1S/C22H27ClO7/c1-7-12(2)10-13(3)8-9-15-11-16-17(23)18(25)21(5,30-14(4)24)19(26)22(16,27)20(28-6)29-15/h8-12,20,27H,7H2,1-6H3/b9-8+,13-10+/t12-,20+,21-,22-/m0/s1
InChIKeyQBTPSJBCRQLPLW-SHJMULCMSA-N
XLogP3.12
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@]2(O)[C@H](OC)O1.
What is the InChIKey of [(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?
The InChIKey is QBTPSJBCRQLPLW-SHJMULCMSA-N. The full InChI is InChI=1S/C22H27ClO7/c1-7-12(2)10-13(3)8-9-15-11-16-17(23)18(25)21(5,30-14(4)24)19(26)22(16,27)20(28-6)29-15/h8-12,20,27H,7H2,1-6H3/b9-8+,13-10+/t12-,20+,21-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 438.90 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 100638389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).