N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

C13H22BrNO4 — CID 25019473

IUPACN-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(Br)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C13H22BrNO4/c1-4-8(5-2)19-10-6-9(14)12(17)13(18)11(10)15-7(3)16/h6,8,10-13,17-18H,4-5H2,1-3H3,(H,15,16)/t10-,11+,12-,13+/m1/s1
InChIKeyJEZHENPINVVYJZ-XQHKEYJVSA-N
MW336.23 g/mol
LogP1.08
Rot. Bonds5

About N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide

N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (PubChem CID 25019473) has the molecular formula C13H22BrNO4 and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
PubChem CID25019473
Molecular FormulaC13H22BrNO4
Molecular Weight336.23 g/mol
Exact Mass335.07
IUPAC NameN-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
SMILESCCC(CC)O[C@@H]1C=C(Br)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C13H22BrNO4/c1-4-8(5-2)19-10-6-9(14)12(17)13(18)11(10)15-7(3)16/h6,8,10-13,17-18H,4-5H2,1-3H3,(H,15,16)/t10-,11+,12-,13+/m1/s1
InChIKeyJEZHENPINVVYJZ-XQHKEYJVSA-N
XLogP1.08
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide (CID 25019473) is N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is CCC(CC)O[C@@H]1C=C(Br)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
The InChIKey is JEZHENPINVVYJZ-XQHKEYJVSA-N. The full InChI is InChI=1S/C13H22BrNO4/c1-4-8(5-2)19-10-6-9(14)12(17)13(18)11(10)15-7(3)16/h6,8,10-13,17-18H,4-5H2,1-3H3,(H,15,16)/t10-,11+,12-,13+/m1/s1.
What are the key properties of N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide?
N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide has a molecular weight of 336.23 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S,6S)-4-bromo-5,6-dihydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 25019473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).