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

C11H13NO6 — CID 18397296

IUPAC(1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESC[C@]12O[C@H]1C[C@@H]1C(C(=O)O)=CO[C@@H](OC(N)=O)[C@H]12
InChIInChI=1S/C11H13NO6/c1-11-6(18-11)2-4-5(8(13)14)3-16-9(7(4)11)17-10(12)15/h3-4,6-7,9H,2H2,1H3,(H2,12,15)(H,13,14)/t4-,6+,7+,9+,11+/m1/s1
InChIKeyZDOSJOHTHOZZCG-NKJPAGAVSA-N
MW255.23 g/mol
LogP0.20
Rot. Bonds2

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

(1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (PubChem CID 18397296) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is (1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
PubChem CID18397296
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name(1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESC[C@]12O[C@H]1C[C@@H]1C(C(=O)O)=CO[C@@H](OC(N)=O)[C@H]12
InChIInChI=1S/C11H13NO6/c1-11-6(18-11)2-4-5(8(13)14)3-16-9(7(4)11)17-10(12)15/h3-4,6-7,9H,2H2,1H3,(H2,12,15)(H,13,14)/t4-,6+,7+,9+,11+/m1/s1
InChIKeyZDOSJOHTHOZZCG-NKJPAGAVSA-N
XLogP0.20
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The IUPAC name of (1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (CID 18397296) is (1R,2R,4S,6S,10S)-10-carbamoyloxy-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,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The canonical SMILES for (1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is C[C@]12O[C@H]1C[C@@H]1C(C(=O)O)=CO[C@@H](OC(N)=O)[C@H]12.
What is the InChIKey of (1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The InChIKey is ZDOSJOHTHOZZCG-NKJPAGAVSA-N. The full InChI is InChI=1S/C11H13NO6/c1-11-6(18-11)2-4-5(8(13)14)3-16-9(7(4)11)17-10(12)15/h3-4,6-7,9H,2H2,1H3,(H2,12,15)(H,13,14)/t4-,6+,7+,9+,11+/m1/s1.
What are the key properties of (1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
(1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,10S)-10-carbamoyloxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is sourced from PubChem (CID 18397296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).