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

C17H25NO6 — CID 18397307

IUPAC(1R,2R,4S,6S,10S)-10-(hexylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCCCCCCNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12
InChIInChI=1S/C17H25NO6/c1-3-4-5-6-7-18-16(21)23-15-13-10(8-12-17(13,2)24-12)11(9-22-15)14(19)20/h9-10,12-13,15H,3-8H2,1-2H3,(H,18,21)(H,19,20)/t10-,12+,13+,15+,17+/m1/s1
InChIKeyYXBDUYHKLNOJSU-KBDDINLNSA-N
MW339.39 g/mol
LogP2.41
Rot. Bonds7

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

(1R,2R,4S,6S,10S)-10-(hexylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (PubChem CID 18397307) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1R,2R,4S,6S,10S)-10-(hexylcarbamoyloxy)-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-(hexylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
PubChem CID18397307
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name(1R,2R,4S,6S,10S)-10-(hexylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid
SMILESCCCCCCNC(=O)O[C@@H]1OC=C(C(=O)O)[C@H]2C[C@@H]3O[C@]3(C)[C@H]12
InChIInChI=1S/C17H25NO6/c1-3-4-5-6-7-18-16(21)23-15-13-10(8-12-17(13,2)24-12)11(9-22-15)14(19)20/h9-10,12-13,15H,3-8H2,1-2H3,(H,18,21)(H,19,20)/t10-,12+,13+,15+,17+/m1/s1
InChIKeyYXBDUYHKLNOJSU-KBDDINLNSA-N
XLogP2.41
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,10S)-10-(hexylcarbamoyloxy)-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-(hexylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid (CID 18397307) is (1R,2R,4S,6S,10S)-10-(hexylcarbamoyloxy)-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-(hexylcarbamoyloxy)-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-(hexylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is CCCCCCNC(=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,10S)-10-(hexylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
The InChIKey is YXBDUYHKLNOJSU-KBDDINLNSA-N. The full InChI is InChI=1S/C17H25NO6/c1-3-4-5-6-7-18-16(21)23-15-13-10(8-12-17(13,2)24-12)11(9-22-15)14(19)20/h9-10,12-13,15H,3-8H2,1-2H3,(H,18,21)(H,19,20)/t10-,12+,13+,15+,17+/m1/s1.
What are the key properties of (1R,2R,4S,6S,10S)-10-(hexylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid?
(1R,2R,4S,6S,10S)-10-(hexylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.41, 7 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-(hexylcarbamoyloxy)-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid is sourced from PubChem (CID 18397307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).