(4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione

C21H31NO6 — CID 126480055

IUPAC(4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione
SMILESCOC1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C
InChIInChI=1S/C21H31NO6/c1-15-7-4-11-20(24)27-14-18(26-3)16(2)8-5-10-19(23)22-12-6-9-17(22)21(25)28-13-15/h4-5,7-8,15-18H,6,9-14H2,1-3H3/b7-4+,8-5+/t15-,16-,17+,18?/m1/s1
InChIKeyXWWBVVBSGQSUTO-SQUFHFASSA-N
MW393.48 g/mol
LogP2.26
Rot. Bonds1

About (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione

(4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione (PubChem CID 126480055) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione.

Molecular Properties

Compound Name(4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione
PubChem CID126480055
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name(4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione
SMILESCOC1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C
InChIInChI=1S/C21H31NO6/c1-15-7-4-11-20(24)27-14-18(26-3)16(2)8-5-10-19(23)22-12-6-9-17(22)21(25)28-13-15/h4-5,7-8,15-18H,6,9-14H2,1-3H3/b7-4+,8-5+/t15-,16-,17+,18?/m1/s1
InChIKeyXWWBVVBSGQSUTO-SQUFHFASSA-N
XLogP2.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione?
The IUPAC name of (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione (CID 126480055) is (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione.
What is the SMILES notation for (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione?
The canonical SMILES for (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione is COC1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H]2CCCN2C(=O)C/C=C/[C@H]1C.
What is the InChIKey of (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione?
The InChIKey is XWWBVVBSGQSUTO-SQUFHFASSA-N. The full InChI is InChI=1S/C21H31NO6/c1-15-7-4-11-20(24)27-14-18(26-3)16(2)8-5-10-19(23)22-12-6-9-17(22)21(25)28-13-15/h4-5,7-8,15-18H,6,9-14H2,1-3H3/b7-4+,8-5+/t15-,16-,17+,18?/m1/s1.
What are the key properties of (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione?
(4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione has a molecular weight of 393.48 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,12E,14R,18S)-7-methoxy-6,14-dimethyl-9,16-dioxa-1-azabicyclo[16.3.0]henicosa-4,12-diene-2,10,17-trione is sourced from PubChem (CID 126480055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).