[(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

C23H28Cl3NO10 — CID 11410664

IUPAC[(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESC#C[C@@H](OC(C)=O)[C@@]1(NC(=O)C(Cl)(Cl)Cl)[C@@H]([C@H]2COC(C)(C)O2)[C@@H]2O[C@]2(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H28Cl3NO10/c1-8-14(33-10(2)28)22(27-19(31)23(24,25)26)15(13-9-32-20(5,6)36-13)16-21(7,37-16)17(34-11(3)29)18(22)35-12(4)30/h1,13-18H,9H2,2-7H3,(H,27,31)/t13-,14-,15+,16+,17+,18-,21+,22-/m1/s1
InChIKeyVNPAQLMQGZEKBS-FSDJLDAFSA-N
MW584.83 g/mol
LogP1.58
Rot. Bonds6

About [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate

[(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (PubChem CID 11410664) has the molecular formula C23H28Cl3NO10 and a molecular weight of 584.83 g/mol. Its IUPAC name is [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
PubChem CID11410664
Molecular FormulaC23H28Cl3NO10
Molecular Weight584.83 g/mol
Exact Mass583.08
IUPAC Name[(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESC#C[C@@H](OC(C)=O)[C@@]1(NC(=O)C(Cl)(Cl)Cl)[C@@H]([C@H]2COC(C)(C)O2)[C@@H]2O[C@]2(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H28Cl3NO10/c1-8-14(33-10(2)28)22(27-19(31)23(24,25)26)15(13-9-32-20(5,6)36-13)16-21(7,37-16)17(34-11(3)29)18(22)35-12(4)30/h1,13-18H,9H2,2-7H3,(H,27,31)/t13-,14-,15+,16+,17+,18-,21+,22-/m1/s1
InChIKeyVNPAQLMQGZEKBS-FSDJLDAFSA-N
XLogP1.58
TPSA138.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.83
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate with MolForge

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Related Compounds

2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
CID 11169870
[(4S,5R,8R)-4-acetyloxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-8-methyl-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-2-oxabicyclo[3.3.1]nonan-7-yl] acetate
CID 177497117
[(1R,4S,5S,6S,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-hydroxy-3-oxo-5-[(2,2,2-trichloroacetyl)amino]-6,7-bis(triethylsilyloxy)-8-(triethylsilyloxymethyl)-2-oxabicyclo[3.3.1]nonan-4-yl] acetate
CID 177386590
2,2,2-trichloro-N-[(1S,3S,5R,6S,7R,8S,9S,10S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,8,9,10-tetrahydroxy-9-(hydroxymethyl)-2,4-dioxatricyclo[3.3.1.13,7]decan-7-yl]acetamide
CID 101419235
[(4aR,6R,7R,8R,8aS)-6-acetyloxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102595806
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
2,2,2-trichloro-N-[(1R,4R,5S)-4,5-dibromo-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethenyl-4-(hydroxymethyl)cyclohexyl]acetamide
CID 134832797
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
(1S,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethyl-2,4-dioxabicyclo[3.1.1]heptan-1-ol
CID 98549014
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2,2,2-trichloroethanimidate
CID 11058566

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The IUPAC name of [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (CID 11410664) is [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is C#C[C@@H](OC(C)=O)[C@@]1(NC(=O)C(Cl)(Cl)Cl)[C@@H]([C@H]2COC(C)(C)O2)[C@@H]2O[C@]2(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The InChIKey is VNPAQLMQGZEKBS-FSDJLDAFSA-N. The full InChI is InChI=1S/C23H28Cl3NO10/c1-8-14(33-10(2)28)22(27-19(31)23(24,25)26)15(13-9-32-20(5,6)36-13)16-21(7,37-16)17(34-11(3)29)18(22)35-12(4)30/h1,13-18H,9H2,2-7H3,(H,27,31)/t13-,14-,15+,16+,17+,18-,21+,22-/m1/s1.
What are the key properties of [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
[(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate has a molecular weight of 584.83 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,5S,6S)-3-acetyloxy-4-[(1R)-1-acetyloxyprop-2-ynyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methyl-4-[(2,2,2-trichloroacetyl)amino]-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is sourced from PubChem (CID 11410664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).