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

C12H15NO7 — CID 18397294

IUPAC(1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3OC3(CO)[C@H]12
InChIInChI=1S/C12H15NO7/c1-13-11(17)19-10-8-5(6(3-18-10)9(15)16)2-7-12(8,4-14)20-7/h3,5,7-8,10,14H,2,4H2,1H3,(H,13,17)(H,15,16)/t5-,7+,8+,10+,12?/m1/s1
InChIKeyMKQRYXNQFIKIDV-ZHGUAQELSA-N
MW285.25 g/mol
LogP-0.57
Rot. Bonds3

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

(1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (PubChem CID 18397294) has the molecular formula C12H15NO7 and a molecular weight of 285.25 g/mol. Its IUPAC name is (1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
PubChem CID18397294
Molecular FormulaC12H15NO7
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name(1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3OC3(CO)[C@H]12
InChIInChI=1S/C12H15NO7/c1-13-11(17)19-10-8-5(6(3-18-10)9(15)16)2-7-12(8,4-14)20-7/h3,5,7-8,10,14H,2,4H2,1H3,(H,13,17)(H,15,16)/t5-,7+,8+,10+,12?/m1/s1
InChIKeyMKQRYXNQFIKIDV-ZHGUAQELSA-N
XLogP-0.57
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The IUPAC name of (1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (CID 18397294) is (1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.
What is the SMILES notation for (1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The canonical SMILES for (1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is CNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3OC3(CO)[C@H]12.
What is the InChIKey of (1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The InChIKey is MKQRYXNQFIKIDV-ZHGUAQELSA-N. The full InChI is InChI=1S/C12H15NO7/c1-13-11(17)19-10-8-5(6(3-18-10)9(15)16)2-7-12(8,4-14)20-7/h3,5,7-8,10,14H,2,4H2,1H3,(H,13,17)(H,15,16)/t5-,7+,8+,10+,12?/m1/s1.
What are the key properties of (1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
(1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid has a molecular weight of 285.25 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,10S)-2-(hydroxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is sourced from PubChem (CID 18397294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).