(2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide

C16H27NO6 — CID 87282705

IUPAC(2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide
SMILESCC(C)=CCC/C(C)=C/CNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C16H27NO6/c1-10(2)5-4-6-11(3)7-8-17-16(23)15(22)14(21)13(20)12(19)9-18/h5,7,9,12-15,19-22H,4,6,8H2,1-3H3,(H,17,23)/b11-7+/t12-,13+,14-,15-/m0/s1
InChIKeyOJHLTVGWQGKECU-XXPIJVFZSA-N
MW329.39 g/mol
LogP-0.56
Rot. Bonds10

About (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide

(2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide (PubChem CID 87282705) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide
PubChem CID87282705
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name(2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide
SMILESCC(C)=CCC/C(C)=C/CNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C16H27NO6/c1-10(2)5-4-6-11(3)7-8-17-16(23)15(22)14(21)13(20)12(19)9-18/h5,7,9,12-15,19-22H,4,6,8H2,1-3H3,(H,17,23)/b11-7+/t12-,13+,14-,15-/m0/s1
InChIKeyOJHLTVGWQGKECU-XXPIJVFZSA-N
XLogP-0.56
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis[(2E)-3,7-dimethylocta-2,6-dienyl]oxamide
CID 59266741
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
(3R,4R,5S)-N-(3,7-dimethylocta-2,6-dienyl)-3,4,5,6-tetrahydroxy-2-oxohexanamide
CID 91529414
N,N'-bis(3,7-dimethylocta-2,6-dienyl)but-2-enediamide
CID 71441350
(2Z)-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
CID 59793401
methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-oxopentanamide
CID 118119915
N-[(2E)-3,7-dimethylocta-2,6-dienyl]butanamide
CID 59793391
(E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]but-2-enamide
CID 11521413
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienal
CID 6433322
(2S)-2-amino-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(4-hydroxyphenyl)propanamide
CID 67134874
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide?
The IUPAC name of (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide (CID 87282705) is (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide.
What is the SMILES notation for (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide?
The canonical SMILES for (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide is CC(C)=CCC/C(C)=C/CNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide?
The InChIKey is OJHLTVGWQGKECU-XXPIJVFZSA-N. The full InChI is InChI=1S/C16H27NO6/c1-10(2)5-4-6-11(3)7-8-17-16(23)15(22)14(21)13(20)12(19)9-18/h5,7,9,12-15,19-22H,4,6,8H2,1-3H3,(H,17,23)/b11-7+/t12-,13+,14-,15-/m0/s1.
What are the key properties of (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide?
(2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide has a molecular weight of 329.39 g/mol, XLogP of -0.56, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,4,5-tetrahydroxy-6-oxohexanamide is sourced from PubChem (CID 87282705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).