(7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol

C16H29NO3 — CID 71236102

IUPAC(7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol
SMILESCO[C@H]1/C=C/CN(C)CCCOC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C16H29NO3/c1-13-11-14(2)16(18)15(19-4)7-5-8-17(3)9-6-10-20-12-13/h5,7,11,14-16,18H,6,8-10,12H2,1-4H3/b7-5+,13-11-/t14-,15+,16+/m1/s1
InChIKeyHHNULQKSYPCWAV-JIPROSIPSA-N
MW283.41 g/mol
LogP1.85
Rot. Bonds1

About (7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol

(7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol (PubChem CID 71236102) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is (7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol.

Molecular Properties

Compound Name(7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol
PubChem CID71236102
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol
SMILESCO[C@H]1/C=C/CN(C)CCCOC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C16H29NO3/c1-13-11-14(2)16(18)15(19-4)7-5-8-17(3)9-6-10-20-12-13/h5,7,11,14-16,18H,6,8-10,12H2,1-4H3/b7-5+,13-11-/t14-,15+,16+/m1/s1
InChIKeyHHNULQKSYPCWAV-JIPROSIPSA-N
XLogP1.85
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
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)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol?
The IUPAC name of (7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol (CID 71236102) is (7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol.
What is the SMILES notation for (7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol?
The canonical SMILES for (7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol is CO[C@H]1/C=C/CN(C)CCCOC/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of (7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol?
The InChIKey is HHNULQKSYPCWAV-JIPROSIPSA-N. The full InChI is InChI=1S/C16H29NO3/c1-13-11-14(2)16(18)15(19-4)7-5-8-17(3)9-6-10-20-12-13/h5,7,11,14-16,18H,6,8-10,12H2,1-4H3/b7-5+,13-11-/t14-,15+,16+/m1/s1.
What are the key properties of (7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol?
(7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol has a molecular weight of 283.41 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9S,10S,11R,12Z)-9-methoxy-5,11,13-trimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol is sourced from PubChem (CID 71236102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).