[6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate

C12H13Cl6NO5 — CID 117065870

IUPAC[6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate
SMILESCC(=O)NC12OC(C(Cl)(Cl)Cl)CC1(OC(C)=O)CC(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C12H13Cl6NO5/c1-5(20)19-12-9(22-6(2)21,3-7(23-12)10(13,14)15)4-8(24-12)11(16,17)18/h7-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyGSATYCWIVLEIEJ-UHFFFAOYSA-N
MW463.96 g/mol
LogP3.40
Rot. Bonds2

About [6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate

[6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate (PubChem CID 117065870) has the molecular formula C12H13Cl6NO5 and a molecular weight of 463.96 g/mol. Its IUPAC name is [6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate.

Molecular Properties

Compound Name[6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate
PubChem CID117065870
Molecular FormulaC12H13Cl6NO5
Molecular Weight463.96 g/mol
Exact Mass460.89
IUPAC Name[6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate
SMILESCC(=O)NC12OC(C(Cl)(Cl)Cl)CC1(OC(C)=O)CC(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C12H13Cl6NO5/c1-5(20)19-12-9(22-6(2)21,3-7(23-12)10(13,14)15)4-8(24-12)11(16,17)18/h7-8H,3-4H2,1-2H3,(H,19,20)
InChIKeyGSATYCWIVLEIEJ-UHFFFAOYSA-N
XLogP3.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1,4-dihydroxycyclopent-2-en-1-yl) acetate
CID 19431186
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CID 142625830
N-[1-(chloromethyl)-3-methylcyclohexyl]acetamide
CID 114303940
[(2R,3S,4aS,8aR)-3,4a,8a-triacetyloxy-1,2,3,4,5,8-hexahydronaphthalen-2-yl] acetate
CID 101237354
N-[3-(chloromethyl)oxolan-3-yl]acetamide
CID 131008261
(8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate
CID 5231442
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
N-[(2R)-1-acetyl-2-methylcyclopropyl]acetamide
CID 143744019
methyl 1-acetamido-3-(18F)fluorocyclobutane-1-carboxylate
CID 59557463
(1-tert-butylcyclopentyl) acetate
CID 58430277
N-[(1S,3S)-3-acetamido-5-methyl-1-adamantyl]acetamide
CID 98105097
[(3S)-3,5,5-trimethyloxolan-2-yl] acetate
CID 100974772

Frequently Asked Questions

What is the IUPAC name of [6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate?
The IUPAC name of [6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate (CID 117065870) is [6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate.
What is the SMILES notation for [6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate?
The canonical SMILES for [6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate is CC(=O)NC12OC(C(Cl)(Cl)Cl)CC1(OC(C)=O)CC(C(Cl)(Cl)Cl)O2.
What is the InChIKey of [6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate?
The InChIKey is GSATYCWIVLEIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl6NO5/c1-5(20)19-12-9(22-6(2)21,3-7(23-12)10(13,14)15)4-8(24-12)11(16,17)18/h7-8H,3-4H2,1-2H3,(H,19,20).
What are the key properties of [6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate?
[6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate has a molecular weight of 463.96 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6a-acetamido-2,5-bis(trichloromethyl)-2,3,4,5-tetrahydrofuro[2,3-b]furan-3a-yl] acetate is sourced from PubChem (CID 117065870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).