[(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate

C13H15Cl3O7 — CID 102581284

IUPAC[(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate
SMILESCOC1(C)C=C[C@]2(OC3OC(C(Cl)(Cl)Cl)OC3C2OC(C)=O)O1
InChIInChI=1S/C13H15Cl3O7/c1-6(17)19-8-7-9(21-10(20-7)13(14,15)16)22-12(8)5-4-11(2,18-3)23-12/h4-5,7-10H,1-3H3/t7?,8?,9?,10?,11?,12-/m0/s1
InChIKeyZTJXHPOWJDYAFI-ZVSPKCCMSA-N
MW389.62 g/mol
LogP2.03
Rot. Bonds2

About [(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate

[(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate (PubChem CID 102581284) has the molecular formula C13H15Cl3O7 and a molecular weight of 389.62 g/mol. Its IUPAC name is [(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate.

Molecular Properties

Compound Name[(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate
PubChem CID102581284
Molecular FormulaC13H15Cl3O7
Molecular Weight389.62 g/mol
Exact Mass387.99
IUPAC Name[(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate
SMILESCOC1(C)C=C[C@]2(OC3OC(C(Cl)(Cl)Cl)OC3C2OC(C)=O)O1
InChIInChI=1S/C13H15Cl3O7/c1-6(17)19-8-7-9(21-10(20-7)13(14,15)16)22-12(8)5-4-11(2,18-3)23-12/h4-5,7-10H,1-3H3/t7?,8?,9?,10?,11?,12-/m0/s1
InChIKeyZTJXHPOWJDYAFI-ZVSPKCCMSA-N
XLogP2.03
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.62
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate?
The IUPAC name of [(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate (CID 102581284) is [(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate.
What is the SMILES notation for [(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate?
The canonical SMILES for [(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate is COC1(C)C=C[C@]2(OC3OC(C(Cl)(Cl)Cl)OC3C2OC(C)=O)O1.
What is the InChIKey of [(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate?
The InChIKey is ZTJXHPOWJDYAFI-ZVSPKCCMSA-N. The full InChI is InChI=1S/C13H15Cl3O7/c1-6(17)19-8-7-9(21-10(20-7)13(14,15)16)22-12(8)5-4-11(2,18-3)23-12/h4-5,7-10H,1-3H3/t7?,8?,9?,10?,11?,12-/m0/s1.
What are the key properties of [(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate?
[(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate has a molecular weight of 389.62 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5'-methoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]-6-yl] acetate is sourced from PubChem (CID 102581284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).