ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate

C16H27NO6 — CID 44516852

IUPACethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H27NO6/c1-5-10(6-2)23-12-8-11(16(21)22-7-3)14(19)15(20)13(12)17-9(4)18/h8,10,12-15,19-20H,5-7H2,1-4H3,(H,17,18)/t12-,13+,14-,15+/m1/s1
InChIKeyCLOLBEXGMXUUBQ-BARDWOONSA-N
MW329.39 g/mol
LogP0.29
Rot. Bonds7

About ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 44516852) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID44516852
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nameethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H27NO6/c1-5-10(6-2)23-12-8-11(16(21)22-7-3)14(19)15(20)13(12)17-9(4)18/h8,10,12-15,19-20H,5-7H2,1-4H3,(H,17,18)/t12-,13+,14-,15+/m1/s1
InChIKeyCLOLBEXGMXUUBQ-BARDWOONSA-N
XLogP0.29
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 44516852) is ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](O)[C@@H]1O.
What is the InChIKey of ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is CLOLBEXGMXUUBQ-BARDWOONSA-N. The full InChI is InChI=1S/C16H27NO6/c1-5-10(6-2)23-12-8-11(16(21)22-7-3)14(19)15(20)13(12)17-9(4)18/h8,10,12-15,19-20H,5-7H2,1-4H3,(H,17,18)/t12-,13+,14-,15+/m1/s1.
What are the key properties of ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S,6R)-4-acetamido-5,6-dihydroxy-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 44516852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).