(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one

C15H25NO4 — CID 71236101

IUPAC(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one
SMILESCO[C@H]1/C=C/CNC(=O)CCOC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C15H25NO4/c1-11-9-12(2)15(18)13(19-3)5-4-7-16-14(17)6-8-20-10-11/h4-5,9,12-13,15,18H,6-8,10H2,1-3H3,(H,16,17)/b5-4+,11-9-/t12-,13+,15+/m1/s1
InChIKeyKPPGRGGMWJLOQU-NDJDWGCESA-N
MW283.37 g/mol
LogP1.04
Rot. Bonds1

About (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one

(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one (PubChem CID 71236101) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one.

Molecular Properties

Compound Name(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one
PubChem CID71236101
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one
SMILESCO[C@H]1/C=C/CNC(=O)CCOC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C15H25NO4/c1-11-9-12(2)15(18)13(19-3)5-4-7-16-14(17)6-8-20-10-11/h4-5,9,12-13,15,18H,6-8,10H2,1-3H3,(H,16,17)/b5-4+,11-9-/t12-,13+,15+/m1/s1
InChIKeyKPPGRGGMWJLOQU-NDJDWGCESA-N
XLogP1.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one?
The IUPAC name of (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one (CID 71236101) is (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one.
What is the SMILES notation for (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one?
The canonical SMILES for (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one is CO[C@H]1/C=C/CNC(=O)CCOC/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one?
The InChIKey is KPPGRGGMWJLOQU-NDJDWGCESA-N. The full InChI is InChI=1S/C15H25NO4/c1-11-9-12(2)15(18)13(19-3)5-4-7-16-14(17)6-8-20-10-11/h4-5,9,12-13,15,18H,6-8,10H2,1-3H3,(H,16,17)/b5-4+,11-9-/t12-,13+,15+/m1/s1.
What are the key properties of (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one?
(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one has a molecular weight of 283.37 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one is sourced from PubChem (CID 71236101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).