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

C12H15Cl3O6 — CID 102581283

IUPAC(5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]
SMILESCOC1C2OC(C(Cl)(Cl)Cl)OC2O[C@]12C=CC(C)(OC)O2
InChIInChI=1S/C12H15Cl3O6/c1-10(17-3)4-5-11(21-10)7(16-2)6-8(20-11)19-9(18-6)12(13,14)15/h4-9H,1-3H3/t6?,7?,8?,9?,10?,11-/m0/s1
InChIKeyGBVNJZOZQAVZKH-QTDCSAEMSA-N
MW361.61 g/mol
LogP2.11
Rot. Bonds2

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

(5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan] (PubChem CID 102581283) has the molecular formula C12H15Cl3O6 and a molecular weight of 361.61 g/mol. Its IUPAC name is (5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan].

Molecular Properties

Compound Name(5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]
PubChem CID102581283
Molecular FormulaC12H15Cl3O6
Molecular Weight361.61 g/mol
Exact Mass359.99
IUPAC Name(5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]
SMILESCOC1C2OC(C(Cl)(Cl)Cl)OC2O[C@]12C=CC(C)(OC)O2
InChIInChI=1S/C12H15Cl3O6/c1-10(17-3)4-5-11(21-10)7(16-2)6-8(20-11)19-9(18-6)12(13,14)15/h4-9H,1-3H3/t6?,7?,8?,9?,10?,11-/m0/s1
InChIKeyGBVNJZOZQAVZKH-QTDCSAEMSA-N
XLogP2.11
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]?
The IUPAC name of (5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan] (CID 102581283) is (5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan].
What is the SMILES notation for (5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]?
The canonical SMILES for (5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan] is COC1C2OC(C(Cl)(Cl)Cl)OC2O[C@]12C=CC(C)(OC)O2.
What is the InChIKey of (5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]?
The InChIKey is GBVNJZOZQAVZKH-QTDCSAEMSA-N. The full InChI is InChI=1S/C12H15Cl3O6/c1-10(17-3)4-5-11(21-10)7(16-2)6-8(20-11)19-9(18-6)12(13,14)15/h4-9H,1-3H3/t6?,7?,8?,9?,10?,11-/m0/s1.
What are the key properties of (5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan]?
(5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan] has a molecular weight of 361.61 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5',6-dimethoxy-5'-methyl-2-(trichloromethyl)spiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-furan] is sourced from PubChem (CID 102581283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).