1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone

C18H31NO3 — CID 78044114

IUPAC1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone
SMILESCOC1C=CCCCCCN(C(C)=O)CC(C)=CC(C)C1O
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
InChIKeyJYBBMWLYWSTSJX-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.92
Rot. Bonds1

About 1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone

1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone (PubChem CID 78044114) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone
PubChem CID78044114
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone
SMILESCOC1C=CCCCCCN(C(C)=O)CC(C)=CC(C)C1O
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
InChIKeyJYBBMWLYWSTSJX-UHFFFAOYSA-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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Related Compounds

(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 11300518
(7E,9S,10S,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 58516352
(7E,9S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 58811357
(7E,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 67992691
1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone
CID 71236053
(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 71236087
(6E,8S,9S,10R,11Z)-9-hydroxy-8-methoxy-10,12-dimethyl-1-azacyclotrideca-6,11-dien-2-one
CID 71236094
1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone
CID 71236097
(4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethyl-1-azacyclotetradeca-4,9-dien-2-one
CID 71236098
(7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol
CID 71236102
(3Z,5R,6S,7S,8E)-1-ethyl-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 71236103
(3Z,5R,6S,7S,8E)-7-methoxy-1,3,5-trimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 71236125

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone?
The IUPAC name of 1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone (CID 78044114) is 1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone.
What is the SMILES notation for 1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone?
The canonical SMILES for 1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone is COC1C=CCCCCCN(C(C)=O)CC(C)=CC(C)C1O.
What is the InChIKey of 1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone?
The InChIKey is JYBBMWLYWSTSJX-UHFFFAOYSA-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.
What are the key properties of 1-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone?
1-(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-(6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl)ethanone is sourced from PubChem (CID 78044114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).