(Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide

C18H29NO3 — CID 58223638

IUPAC(Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide
SMILESC/C(C=O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C
InChIInChI=1S/C18H29NO3/c1-12(2)6-9-18(21)19-16-10-14(4)17(22-15(16)5)8-7-13(3)11-20/h6-7,9,11-12,14-17H,8,10H2,1-5H3,(H,19,21)/b9-6-,13-7+/t14-,15+,16+,17-/m0/s1
InChIKeyAMOVUNGGEAGCKM-XDAZQPCHSA-N
MW307.43 g/mol
LogP3.03
Rot. Bonds6

About (Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide

(Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide (PubChem CID 58223638) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide
PubChem CID58223638
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide
SMILESC/C(C=O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C
InChIInChI=1S/C18H29NO3/c1-12(2)6-9-18(21)19-16-10-14(4)17(22-15(16)5)8-7-13(3)11-20/h6-7,9,11-12,14-17H,8,10H2,1-5H3,(H,19,21)/b9-6-,13-7+/t14-,15+,16+,17-/m0/s1
InChIKeyAMOVUNGGEAGCKM-XDAZQPCHSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide?
The IUPAC name of (Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide (CID 58223638) is (Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide.
What is the SMILES notation for (Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide?
The canonical SMILES for (Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide is C/C(C=O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.
What is the InChIKey of (Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide?
The InChIKey is AMOVUNGGEAGCKM-XDAZQPCHSA-N. The full InChI is InChI=1S/C18H29NO3/c1-12(2)6-9-18(21)19-16-10-14(4)17(22-15(16)5)8-7-13(3)11-20/h6-7,9,11-12,14-17H,8,10H2,1-5H3,(H,19,21)/b9-6-,13-7+/t14-,15+,16+,17-/m0/s1.
What are the key properties of (Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide?
(Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide has a molecular weight of 307.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]-4-methylpent-2-enamide is sourced from PubChem (CID 58223638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).