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

C14H17NO9 — CID 18397312

IUPAC(1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-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]3O[C@@]3(COC(=O)OC)[C@H]12
InChIInChI=1S/C14H17NO9/c1-15-12(18)23-11-9-6(7(4-21-11)10(16)17)3-8-14(9,24-8)5-22-13(19)20-2/h4,6,8-9,11H,3,5H2,1-2H3,(H,15,18)(H,16,17)/t6-,8+,9+,11+,14-/m1/s1
InChIKeyMEXQCASHGZRUHU-OABQQZJCSA-N
MW343.29 g/mol
LogP0.22
Rot. Bonds4

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

(1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (PubChem CID 18397312) has the molecular formula C14H17NO9 and a molecular weight of 343.29 g/mol. Its IUPAC name is (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
PubChem CID18397312
Molecular FormulaC14H17NO9
Molecular Weight343.29 g/mol
Exact Mass343.09
IUPAC Name(1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-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]3O[C@@]3(COC(=O)OC)[C@H]12
InChIInChI=1S/C14H17NO9/c1-15-12(18)23-11-9-6(7(4-21-11)10(16)17)3-8-14(9,24-8)5-22-13(19)20-2/h4,6,8-9,11H,3,5H2,1-2H3,(H,15,18)(H,16,17)/t6-,8+,9+,11+,14-/m1/s1
InChIKeyMEXQCASHGZRUHU-OABQQZJCSA-N
XLogP0.22
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The IUPAC name of (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (CID 18397312) is (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-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)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The canonical SMILES for (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-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]3O[C@@]3(COC(=O)OC)[C@H]12.
What is the InChIKey of (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The InChIKey is MEXQCASHGZRUHU-OABQQZJCSA-N. The full InChI is InChI=1S/C14H17NO9/c1-15-12(18)23-11-9-6(7(4-21-11)10(16)17)3-8-14(9,24-8)5-22-13(19)20-2/h4,6,8-9,11H,3,5H2,1-2H3,(H,15,18)(H,16,17)/t6-,8+,9+,11+,14-/m1/s1.
What are the key properties of (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
(1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid has a molecular weight of 343.29 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,10S)-2-(methoxycarbonyloxymethyl)-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is sourced from PubChem (CID 18397312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).