(1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

C12H15NO6 — CID 70297849

IUPAC(1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCNC(=O)O[C@H]1OC=C(C(=O)O)[C@H]2CC=C(CO)[C@H]12
InChIInChI=1S/C12H15NO6/c1-13-12(17)19-11-9-6(4-14)2-3-7(9)8(5-18-11)10(15)16/h2,5,7,9,11,14H,3-4H2,1H3,(H,13,17)(H,15,16)/t7-,9+,11-/m1/s1
InChIKeyVKKAUKBIYWTHQC-POZPLHJXSA-N
MW269.25 g/mol
LogP0.22
Rot. Bonds3

About (1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

(1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 70297849) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is (1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID70297849
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name(1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCNC(=O)O[C@H]1OC=C(C(=O)O)[C@H]2CC=C(CO)[C@H]12
InChIInChI=1S/C12H15NO6/c1-13-12(17)19-11-9-6(4-14)2-3-7(9)8(5-18-11)10(15)16/h2,5,7,9,11,14H,3-4H2,1H3,(H,13,17)(H,15,16)/t7-,9+,11-/m1/s1
InChIKeyVKKAUKBIYWTHQC-POZPLHJXSA-N
XLogP0.22
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (CID 70297849) is (1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is CNC(=O)O[C@H]1OC=C(C(=O)O)[C@H]2CC=C(CO)[C@H]12.
What is the InChIKey of (1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is VKKAUKBIYWTHQC-POZPLHJXSA-N. The full InChI is InChI=1S/C12H15NO6/c1-13-12(17)19-11-9-6(4-14)2-3-7(9)8(5-18-11)10(15)16/h2,5,7,9,11,14H,3-4H2,1H3,(H,13,17)(H,15,16)/t7-,9+,11-/m1/s1.
What are the key properties of (1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
(1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,7aR)-7-(hydroxymethyl)-1-(methylcarbamoyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 70297849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).