N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide

C11H14Cl3NO6 — CID 86652364

IUPACN-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide
SMILESCO[C@@H]1[C@H]2OC(=O)O[C@H]2[C@@H](NC(=O)C(Cl)(Cl)Cl)OC1(C)C
InChIInChI=1S/C11H14Cl3NO6/c1-10(2)6(18-3)4-5(20-9(17)19-4)7(21-10)15-8(16)11(12,13)14/h4-7H,1-3H3,(H,15,16)/t4-,5+,6+,7-/m0/s1
InChIKeyMPXJRNAYHNVFIX-WNJXEPBRSA-N
MW362.59 g/mol
LogP1.53
Rot. Bonds2

About N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide

N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide (PubChem CID 86652364) has the molecular formula C11H14Cl3NO6 and a molecular weight of 362.59 g/mol. Its IUPAC name is N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide
PubChem CID86652364
Molecular FormulaC11H14Cl3NO6
Molecular Weight362.59 g/mol
Exact Mass360.99
IUPAC NameN-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide
SMILESCO[C@@H]1[C@H]2OC(=O)O[C@H]2[C@@H](NC(=O)C(Cl)(Cl)Cl)OC1(C)C
InChIInChI=1S/C11H14Cl3NO6/c1-10(2)6(18-3)4-5(20-9(17)19-4)7(21-10)15-8(16)11(12,13)14/h4-7H,1-3H3,(H,15,16)/t4-,5+,6+,7-/m0/s1
InChIKeyMPXJRNAYHNVFIX-WNJXEPBRSA-N
XLogP1.53
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate
CID 59202693
N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroethanimidate
CID 86652363
N-[7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromen-3-yl]acetamide
CID 59513399
6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]chromen-2-one
CID 11639120
methyl (3aR,4S,6R,6aS)-2,2-dimethyl-4-[(2,2,2-trichloroacetyl)amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxylate
CID 139090185
7-[[(7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one
CID 59513388
N-[6-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]naphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 25139679
2,2,2-trichloro-N-[(2R,3R,6S)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl]acetamide
CID 10661057
benzyl N-[7-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-benzyl-2-oxochromen-3-yl]carbamate
CID 25140542
7-[[(4R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 160895931
7-[[(3aR,4R,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 11705111
7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 88590395

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide (CID 86652364) is N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide is CO[C@@H]1[C@H]2OC(=O)O[C@H]2[C@@H](NC(=O)C(Cl)(Cl)Cl)OC1(C)C.
What is the InChIKey of N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide?
The InChIKey is MPXJRNAYHNVFIX-WNJXEPBRSA-N. The full InChI is InChI=1S/C11H14Cl3NO6/c1-10(2)6(18-3)4-5(20-9(17)19-4)7(21-10)15-8(16)11(12,13)14/h4-7H,1-3H3,(H,15,16)/t4-,5+,6+,7-/m0/s1.
What are the key properties of N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide?
N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide has a molecular weight of 362.59 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,7R,7aR)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 86652364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).