(3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione

C14H21NO5 — CID 6636921

IUPAC(3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione
SMILESC[C@@H]1C=CCC(=O)OC[C@H](C)C(=O)N[C@@H](C)C(=O)OC1
InChIInChI=1S/C14H21NO5/c1-9-5-4-6-12(16)19-8-10(2)13(17)15-11(3)14(18)20-7-9/h4-5,9-11H,6-8H2,1-3H3,(H,15,17)/t9-,10+,11+/m1/s1
InChIKeyCQMHQJVYEOTCRY-VWYCJHECSA-N
MW283.32 g/mol
LogP0.81
Rot. Bonds

About (3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione

(3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione (PubChem CID 6636921) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is (3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione.

Molecular Properties

Compound Name(3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione
PubChem CID6636921
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione
SMILESC[C@@H]1C=CCC(=O)OC[C@H](C)C(=O)N[C@@H](C)C(=O)OC1
InChIInChI=1S/C14H21NO5/c1-9-5-4-6-12(16)19-8-10(2)13(17)15-11(3)14(18)20-7-9/h4-5,9-11H,6-8H2,1-3H3,(H,15,17)/t9-,10+,11+/m1/s1
InChIKeyCQMHQJVYEOTCRY-VWYCJHECSA-N
XLogP0.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione?
The IUPAC name of (3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione (CID 6636921) is (3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione.
What is the SMILES notation for (3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione?
The canonical SMILES for (3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione is C[C@@H]1C=CCC(=O)OC[C@H](C)C(=O)N[C@@H](C)C(=O)OC1.
What is the InChIKey of (3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione?
The InChIKey is CQMHQJVYEOTCRY-VWYCJHECSA-N. The full InChI is InChI=1S/C14H21NO5/c1-9-5-4-6-12(16)19-8-10(2)13(17)15-11(3)14(18)20-7-9/h4-5,9-11H,6-8H2,1-3H3,(H,15,17)/t9-,10+,11+/m1/s1.
What are the key properties of (3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione?
(3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione has a molecular weight of 283.32 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,13R)-3,6,13-trimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione is sourced from PubChem (CID 6636921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).