(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine

C13H23NO — CID 72707830

IUPAC(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
SMILESC=C/C(C)=C/C[C@@H]1O[C@H](C)[C@H](N)C[C@@H]1C
InChIInChI=1S/C13H23NO/c1-5-9(2)6-7-13-10(3)8-12(14)11(4)15-13/h5-6,10-13H,1,7-8,14H2,2-4H3/b9-6+/t10-,11+,12+,13-/m0/s1
InChIKeyAOPCQJRVKRSNLB-JCBYZLAASA-N
MW209.33 g/mol
LogP2.65
Rot. Bonds3

About (2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine

(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine (PubChem CID 72707830) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
PubChem CID72707830
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
SMILESC=C/C(C)=C/C[C@@H]1O[C@H](C)[C@H](N)C[C@@H]1C
InChIInChI=1S/C13H23NO/c1-5-9(2)6-7-13-10(3)8-12(14)11(4)15-13/h5-6,10-13H,1,7-8,14H2,2-4H3/b9-6+/t10-,11+,12+,13-/m0/s1
InChIKeyAOPCQJRVKRSNLB-JCBYZLAASA-N
XLogP2.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The IUPAC name of (2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine (CID 72707830) is (2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine.
What is the SMILES notation for (2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The canonical SMILES for (2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine is C=C/C(C)=C/C[C@@H]1O[C@H](C)[C@H](N)C[C@@H]1C.
What is the InChIKey of (2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The InChIKey is AOPCQJRVKRSNLB-JCBYZLAASA-N. The full InChI is InChI=1S/C13H23NO/c1-5-9(2)6-7-13-10(3)8-12(14)11(4)15-13/h5-6,10-13H,1,7-8,14H2,2-4H3/b9-6+/t10-,11+,12+,13-/m0/s1.
What are the key properties of (2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine has a molecular weight of 209.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine is sourced from PubChem (CID 72707830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).