1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone

C18H31NO3 — CID 71236097

IUPAC1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone
SMILESCO[C@H]1/C=C/CCCCCN(C(C)=O)C/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C18H31NO3/c1-14-12-15(2)18(21)17(22-4)10-8-6-5-7-9-11-19(13-14)16(3)20/h8,10,12,15,17-18,21H,5-7,9,11,13H2,1-4H3/b10-8+,14-12-/t15-,17+,18+/m1/s1
InChIKeyJYBBMWLYWSTSJX-HNCXYEKPSA-N
MW309.45 g/mol
LogP2.92
Rot. Bonds1

About 1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone

1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone (PubChem CID 71236097) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone
PubChem CID71236097
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone
SMILESCO[C@H]1/C=C/CCCCCN(C(C)=O)C/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C18H31NO3/c1-14-12-15(2)18(21)17(22-4)10-8-6-5-7-9-11-19(13-14)16(3)20/h8,10,12,15,17-18,21H,5-7,9,11,13H2,1-4H3/b10-8+,14-12-/t15-,17+,18+/m1/s1
InChIKeyJYBBMWLYWSTSJX-HNCXYEKPSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone?
The IUPAC name of 1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone (CID 71236097) is 1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone?
The canonical SMILES for 1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone is CO[C@H]1/C=C/CCCCCN(C(C)=O)C/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of 1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone?
The InChIKey is JYBBMWLYWSTSJX-HNCXYEKPSA-N. The full InChI is InChI=1S/C18H31NO3/c1-14-12-15(2)18(21)17(22-4)10-8-6-5-7-9-11-19(13-14)16(3)20/h8,10,12,15,17-18,21H,5-7,9,11,13H2,1-4H3/b10-8+,14-12-/t15-,17+,18+/m1/s1.
What are the key properties of 1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone?
1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone has a molecular weight of 309.45 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone is sourced from PubChem (CID 71236097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).