[(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate

C19H19ClO8 — CID 101181943

IUPAC[(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate
SMILESCC1(C)OC[C@H]([C@]23C#C[C@]4(O)C[C@@H](O)[C@@H]5O[C@@]54[C@@H](OC(=O)CCl)C#C[C@H]2O3)O1
InChIInChI=1S/C19H19ClO8/c1-16(2)24-9-13(26-16)18-6-5-17(23)7-10(21)15-19(17,28-15)12(25-14(22)8-20)4-3-11(18)27-18/h10-13,15,21,23H,7-9H2,1-2H3/t10-,11-,12+,13-,15+,17+,18+,19+/m1/s1
InChIKeyXPLXPLGWBCLJPJ-AFMJBFEVSA-N
MW410.81 g/mol
LogP-0.92
Rot. Bonds3

About [(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate

[(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate (PubChem CID 101181943) has the molecular formula C19H19ClO8 and a molecular weight of 410.81 g/mol. Its IUPAC name is [(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate
PubChem CID101181943
Molecular FormulaC19H19ClO8
Molecular Weight410.81 g/mol
Exact Mass410.08
IUPAC Name[(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate
SMILESCC1(C)OC[C@H]([C@]23C#C[C@]4(O)C[C@@H](O)[C@@H]5O[C@@]54[C@@H](OC(=O)CCl)C#C[C@H]2O3)O1
InChIInChI=1S/C19H19ClO8/c1-16(2)24-9-13(26-16)18-6-5-17(23)7-10(21)15-19(17,28-15)12(25-14(22)8-20)4-3-11(18)27-18/h10-13,15,21,23H,7-9H2,1-2H3/t10-,11-,12+,13-,15+,17+,18+,19+/m1/s1
InChIKeyXPLXPLGWBCLJPJ-AFMJBFEVSA-N
XLogP-0.92
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate?
The IUPAC name of [(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate (CID 101181943) is [(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate.
What is the SMILES notation for [(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate?
The canonical SMILES for [(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate is CC1(C)OC[C@H]([C@]23C#C[C@]4(O)C[C@@H](O)[C@@H]5O[C@@]54[C@@H](OC(=O)CCl)C#C[C@H]2O3)O1.
What is the InChIKey of [(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate?
The InChIKey is XPLXPLGWBCLJPJ-AFMJBFEVSA-N. The full InChI is InChI=1S/C19H19ClO8/c1-16(2)24-9-13(26-16)18-6-5-17(23)7-10(21)15-19(17,28-15)12(25-14(22)8-20)4-3-11(18)27-18/h10-13,15,21,23H,7-9H2,1-2H3/t10-,11-,12+,13-,15+,17+,18+,19+/m1/s1.
What are the key properties of [(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate?
[(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate has a molecular weight of 410.81 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,7S,10R,12R,13S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,12-dihydroxy-6,14-dioxatetracyclo[8.4.0.01,13.05,7]tetradeca-3,8-diyn-2-yl] 2-chloroacetate is sourced from PubChem (CID 101181943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).