(2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine

C17H27NO — CID 134550383

IUPAC(2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
SMILESC=CC(=C)N[C@@H]1C[C@H](C)[C@H](C/C=C(\C)C=C)O[C@@H]1C
InChIInChI=1S/C17H27NO/c1-7-12(3)9-10-17-13(4)11-16(15(6)19-17)18-14(5)8-2/h7-9,13,15-18H,1-2,5,10-11H2,3-4,6H3/b12-9+/t13-,15+,16+,17-/m0/s1
InChIKeyKVAUQSRXXZTGCE-NGXACGOYSA-N
MW261.41 g/mol
LogP3.98
Rot. Bonds6

About (2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine

(2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine (PubChem CID 134550383) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
PubChem CID134550383
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
SMILESC=CC(=C)N[C@@H]1C[C@H](C)[C@H](C/C=C(\C)C=C)O[C@@H]1C
InChIInChI=1S/C17H27NO/c1-7-12(3)9-10-17-13(4)11-16(15(6)19-17)18-14(5)8-2/h7-9,13,15-18H,1-2,5,10-11H2,3-4,6H3/b12-9+/t13-,15+,16+,17-/m0/s1
InChIKeyKVAUQSRXXZTGCE-NGXACGOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.98
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)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The IUPAC name of (2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine (CID 134550383) is (2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine.
What is the SMILES notation for (2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The canonical SMILES for (2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine is C=CC(=C)N[C@@H]1C[C@H](C)[C@H](C/C=C(\C)C=C)O[C@@H]1C.
What is the InChIKey of (2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The InChIKey is KVAUQSRXXZTGCE-NGXACGOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-7-12(3)9-10-17-13(4)11-16(15(6)19-17)18-14(5)8-2/h7-9,13,15-18H,1-2,5,10-11H2,3-4,6H3/b12-9+/t13-,15+,16+,17-/m0/s1.
What are the key properties of (2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
(2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine has a molecular weight of 261.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-N-buta-1,3-dien-2-yl-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine is sourced from PubChem (CID 134550383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).