(1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid

C13H14ClNO7 — CID 18397291

IUPAC(1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCC(=O)N(Cl)C(=O)O[C@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12
InChIInChI=1S/C13H14ClNO7/c1-5(16)15(14)12(19)21-11-9-6(3-8-13(9,2)22-8)7(4-20-11)10(17)18/h4,6,8-9,11H,3H2,1-2H3,(H,17,18)/t6-,8+,9+,11-,13+/m1/s1
InChIKeyPBVNPHHHOKKASL-MZLMXHHSSA-N
MW331.71 g/mol
LogP1.24
Rot. Bonds2

About (1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid

(1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (PubChem CID 18397291) has the molecular formula C13H14ClNO7 and a molecular weight of 331.71 g/mol. Its IUPAC name is (1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
PubChem CID18397291
Molecular FormulaC13H14ClNO7
Molecular Weight331.71 g/mol
Exact Mass331.05
IUPAC Name(1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCC(=O)N(Cl)C(=O)O[C@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12
InChIInChI=1S/C13H14ClNO7/c1-5(16)15(14)12(19)21-11-9-6(3-8-13(9,2)22-8)7(4-20-11)10(17)18/h4,6,8-9,11H,3H2,1-2H3,(H,17,18)/t6-,8+,9+,11-,13+/m1/s1
InChIKeyPBVNPHHHOKKASL-MZLMXHHSSA-N
XLogP1.24
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The IUPAC name of (1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (CID 18397291) is (1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The canonical SMILES for (1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is CC(=O)N(Cl)C(=O)O[C@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12.
What is the InChIKey of (1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The InChIKey is PBVNPHHHOKKASL-MZLMXHHSSA-N. The full InChI is InChI=1S/C13H14ClNO7/c1-5(16)15(14)12(19)21-11-9-6(3-8-13(9,2)22-8)7(4-20-11)10(17)18/h4,6,8-9,11H,3H2,1-2H3,(H,17,18)/t6-,8+,9+,11-,13+/m1/s1.
What are the key properties of (1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
(1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid has a molecular weight of 331.71 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,10R)-10-[acetyl(chloro)carbamoyl]oxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is sourced from PubChem (CID 18397291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).