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

C16H22Cl3NO10 — CID 101419235

IUPAC2,2,2-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
SMILESCC1(C)OC[C@H]([C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(NC(=O)C(Cl)(Cl)Cl)[C@@H]4O)[C@]3(O)CO)O1
InChIInChI=1S/C16H22Cl3NO10/c1-12(2)27-3-5(28-12)6-8-13(25,4-21)9-7(22)14(6,20-11(24)15(17,18)19)10(23)16(26,29-8)30-9/h5-10,21-23,25-26H,3-4H2,1-2H3,(H,20,24)/t5-,6+,7-,8-,9+,10+,13+,14-,16+/m1/s1
InChIKeyORFCQOWPLOBYBV-FFQMDORBSA-N
MW494.71 g/mol
LogP-2.12
Rot. Bonds3

About 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

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 (PubChem CID 101419235) has the molecular formula C16H22Cl3NO10 and a molecular weight of 494.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-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
PubChem CID101419235
Molecular FormulaC16H22Cl3NO10
Molecular Weight494.71 g/mol
Exact Mass493.03
IUPAC Name2,2,2-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
SMILESCC1(C)OC[C@H]([C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(NC(=O)C(Cl)(Cl)Cl)[C@@H]4O)[C@]3(O)CO)O1
InChIInChI=1S/C16H22Cl3NO10/c1-12(2)27-3-5(28-12)6-8-13(25,4-21)9-7(22)14(6,20-11(24)15(17,18)19)10(23)16(26,29-8)30-9/h5-10,21-23,25-26H,3-4H2,1-2H3,(H,20,24)/t5-,6+,7-,8-,9+,10+,13+,14-,16+/m1/s1
InChIKeyORFCQOWPLOBYBV-FFQMDORBSA-N
XLogP-2.12
TPSA167.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 5-2.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC[C@H]([C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(NC(=O)C(Cl)(Cl)Cl)[C@@H]4O)[C@]3(O)CO)O1.
What is the InChIKey of 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?
The InChIKey is ORFCQOWPLOBYBV-FFQMDORBSA-N. The full InChI is InChI=1S/C16H22Cl3NO10/c1-12(2)27-3-5(28-12)6-8-13(25,4-21)9-7(22)14(6,20-11(24)15(17,18)19)10(23)16(26,29-8)30-9/h5-10,21-23,25-26H,3-4H2,1-2H3,(H,20,24)/t5-,6+,7-,8-,9+,10+,13+,14-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 494.71 g/mol, XLogP of -2.12, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101419235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).