[(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

C23H23ClO6 — CID 163017923

IUPAC[(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
SMILESCC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(OC(C)=O)=C3C2=CO1
InChIInChI=1S/C23H23ClO6/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)18-20(29-14(4)25)22(27)30-23(18,5)21(26)19(16)24/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23-/m1/s1
InChIKeyDHKQPIFUIWJXRK-OYVYHWHUSA-N
MW430.88 g/mol
LogP4.54
Rot. Bonds5

About [(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

[(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 (PubChem CID 163017923) has the molecular formula C23H23ClO6 and a molecular weight of 430.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163017923
Molecular FormulaC23H23ClO6
Molecular Weight430.88 g/mol
Exact Mass430.12
IUPAC Name[(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
SMILESCC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(OC(C)=O)=C3C2=CO1
InChIInChI=1S/C23H23ClO6/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)18-20(29-14(4)25)22(27)30-23(18,5)21(26)19(16)24/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23-/m1/s1
InChIKeyDHKQPIFUIWJXRK-OYVYHWHUSA-N
XLogP4.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(OC(C)=O)=C3C2=CO1.
What is the InChIKey of [(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?
The InChIKey is DHKQPIFUIWJXRK-OYVYHWHUSA-N. The full InChI is InChI=1S/C23H23ClO6/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)18-20(29-14(4)25)22(27)30-23(18,5)21(26)19(16)24/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 430.88 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163017923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).