(3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C14H23NO5 — CID 71455188

IUPAC(3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C14H23NO5/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(17)13(12)15-8(3)16/h7,10-13,17H,4-6H2,1-3H3,(H,15,16)(H,18,19)/t11-,12+,13+/m0/s1
InChIKeyARFURVNNJFROKA-YNEHKIRRSA-N
MW285.34 g/mol
LogP0.84
Rot. Bonds6

About (3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 71455188) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID71455188
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name(3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C14H23NO5/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(17)13(12)15-8(3)16/h7,10-13,17H,4-6H2,1-3H3,(H,15,16)(H,18,19)/t11-,12+,13+/m0/s1
InChIKeyARFURVNNJFROKA-YNEHKIRRSA-N
XLogP0.84
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 71455188) is (3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is ARFURVNNJFROKA-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H23NO5/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(17)13(12)15-8(3)16/h7,10-13,17H,4-6H2,1-3H3,(H,15,16)(H,18,19)/t11-,12+,13+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-hydroxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 71455188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).