[(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

C20H26Cl3NO10 — CID 177497117

IUPAC[(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
SMILESCC(=O)OC1C[C@@]2(NC(=O)C(Cl)(Cl)Cl)C(C3COC(C)(C)O3)C(OC(=O)[C@H]2OC(C)=O)[C@]1(C)O
InChIInChI=1S/C20H26Cl3NO10/c1-8(25)31-11-6-19(24-16(28)20(21,22)23)12(10-7-30-17(3,4)34-10)13(18(11,5)29)33-15(27)14(19)32-9(2)26/h10-14,29H,6-7H2,1-5H3,(H,24,28)/t10?,11?,12?,13?,14-,18-,19-/m1/s1
InChIKeyIPSICKSBLNWAGB-SXSJHSRGSA-N
MW546.78 g/mol
LogP0.92
Rot. Bonds4

About [(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

[(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 (PubChem CID 177497117) has the molecular formula C20H26Cl3NO10 and a molecular weight of 546.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177497117
Molecular FormulaC20H26Cl3NO10
Molecular Weight546.78 g/mol
Exact Mass545.06
IUPAC Name[(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
SMILESCC(=O)OC1C[C@@]2(NC(=O)C(Cl)(Cl)Cl)C(C3COC(C)(C)O3)C(OC(=O)[C@H]2OC(C)=O)[C@]1(C)O
InChIInChI=1S/C20H26Cl3NO10/c1-8(25)31-11-6-19(24-16(28)20(21,22)23)12(10-7-30-17(3,4)34-10)13(18(11,5)29)33-15(27)14(19)32-9(2)26/h10-14,29H,6-7H2,1-5H3,(H,24,28)/t10?,11?,12?,13?,14-,18-,19-/m1/s1
InChIKeyIPSICKSBLNWAGB-SXSJHSRGSA-N
XLogP0.92
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.78
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
(4S,5R,8R)-5-amino-9-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,6,7,8-tetrahydroxy-8-(hydroxymethyl)-2-oxabicyclo[3.3.1]nonan-3-one
CID 135026978
[(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-[(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
(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
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolan-2-one
CID 71204937
[(2R,3S,4S)-4-acetyloxy-3-hydroxy-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 139069127
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1C[C@@]2(NC(=O)C(Cl)(Cl)Cl)C(C3COC(C)(C)O3)C(OC(=O)[C@H]2OC(C)=O)[C@]1(C)O.
What is the InChIKey of [(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?
The InChIKey is IPSICKSBLNWAGB-SXSJHSRGSA-N. The full InChI is InChI=1S/C20H26Cl3NO10/c1-8(25)31-11-6-19(24-16(28)20(21,22)23)12(10-7-30-17(3,4)34-10)13(18(11,5)29)33-15(27)14(19)32-9(2)26/h10-14,29H,6-7H2,1-5H3,(H,24,28)/t10?,11?,12?,13?,14-,18-,19-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 546.78 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177497117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).