2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide

C22H26Cl3NO6 — CID 11038485

IUPAC2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
SMILESCC1(C)OC[C@H]([C@H]2C[C@]3(C)O[C@@H]3[C@@H](OCc3ccccc3)[C@]2(C=O)NC(=O)C(Cl)(Cl)Cl)O1
InChIInChI=1S/C22H26Cl3NO6/c1-19(2)30-11-15(31-19)14-9-20(3)16(32-20)17(29-10-13-7-5-4-6-8-13)21(14,12-27)26-18(28)22(23,24)25/h4-8,12,14-17H,9-11H2,1-3H3,(H,26,28)/t14-,15-,16-,17-,20+,21-/m1/s1
InChIKeyKVPBIDASZMBQKZ-YLMHJTNXSA-N
MW506.81 g/mol
LogP3.32
Rot. Bonds6

About 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide

2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide (PubChem CID 11038485) has the molecular formula C22H26Cl3NO6 and a molecular weight of 506.81 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
PubChem CID11038485
Molecular FormulaC22H26Cl3NO6
Molecular Weight506.81 g/mol
Exact Mass505.08
IUPAC Name2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
SMILESCC1(C)OC[C@H]([C@H]2C[C@]3(C)O[C@@H]3[C@@H](OCc3ccccc3)[C@]2(C=O)NC(=O)C(Cl)(Cl)Cl)O1
InChIInChI=1S/C22H26Cl3NO6/c1-19(2)30-11-15(31-19)14-9-20(3)16(32-20)17(29-10-13-7-5-4-6-8-13)21(14,12-27)26-18(28)22(23,24)25/h4-8,12,14-17H,9-11H2,1-3H3,(H,26,28)/t14-,15-,16-,17-,20+,21-/m1/s1
InChIKeyKVPBIDASZMBQKZ-YLMHJTNXSA-N
XLogP3.32
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide with MolForge

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Related Compounds

2,2,2-trichloro-N-[4-(dimethoxymethyl)-3-ethenyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
CID 78114697
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
[(1S,4S,5R,6S,8S)-5-(benzylcarbamoylamino)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-9-phenylmethoxy-2-oxabicyclo[3.3.1]nonan-4-yl] acetate
CID 23245566
N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 54169412
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
(1S,2S,3S,4R,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3-triol
CID 102309359
(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 102374432
benzyl N-[(1R,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]carbamate
CID 11845705
N-[(1R,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-methylcyclohex-3-en-1-yl]-2,2,2-trichloroacetamide
CID 10768102
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide (CID 11038485) is 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide is CC1(C)OC[C@H]([C@H]2C[C@]3(C)O[C@@H]3[C@@H](OCc3ccccc3)[C@]2(C=O)NC(=O)C(Cl)(Cl)Cl)O1.
What is the InChIKey of 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
The InChIKey is KVPBIDASZMBQKZ-YLMHJTNXSA-N. The full InChI is InChI=1S/C22H26Cl3NO6/c1-19(2)30-11-15(31-19)14-9-20(3)16(32-20)17(29-10-13-7-5-4-6-8-13)21(14,12-27)26-18(28)22(23,24)25/h4-8,12,14-17H,9-11H2,1-3H3,(H,26,28)/t14-,15-,16-,17-,20+,21-/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide has a molecular weight of 506.81 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(1R,2S,3R,4S,6S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-formyl-6-methyl-2-phenylmethoxy-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide is sourced from PubChem (CID 11038485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).