(3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione

C16H25NO5S — CID 6636638

IUPAC(3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione
SMILESCSCC[C@@H]1NC(=O)CC=C[C@@H](C)COC(=O)[C@@H](C)COC1=O
InChIInChI=1S/C16H25NO5S/c1-11-5-4-6-14(18)17-13(7-8-23-3)16(20)22-10-12(2)15(19)21-9-11/h4-5,11-13H,6-10H2,1-3H3,(H,17,18)/t11-,12+,13+/m1/s1
InChIKeyJCMPDFWMPUSKDF-AGIUHOORSA-N
MW343.45 g/mol
LogP1.54
Rot. Bonds3

About (3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione

(3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione (PubChem CID 6636638) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione.

Molecular Properties

Compound Name(3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione
PubChem CID6636638
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name(3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione
SMILESCSCC[C@@H]1NC(=O)CC=C[C@@H](C)COC(=O)[C@@H](C)COC1=O
InChIInChI=1S/C16H25NO5S/c1-11-5-4-6-14(18)17-13(7-8-23-3)16(20)22-10-12(2)15(19)21-9-11/h4-5,11-13H,6-10H2,1-3H3,(H,17,18)/t11-,12+,13+/m1/s1
InChIKeyJCMPDFWMPUSKDF-AGIUHOORSA-N
XLogP1.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione?
The IUPAC name of (3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione (CID 6636638) is (3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione.
What is the SMILES notation for (3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione?
The canonical SMILES for (3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione is CSCC[C@@H]1NC(=O)CC=C[C@@H](C)COC(=O)[C@@H](C)COC1=O.
What is the InChIKey of (3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione?
The InChIKey is JCMPDFWMPUSKDF-AGIUHOORSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-11-5-4-6-14(18)17-13(7-8-23-3)16(20)22-10-12(2)15(19)21-9-11/h4-5,11-13H,6-10H2,1-3H3,(H,17,18)/t11-,12+,13+/m1/s1.
What are the key properties of (3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione?
(3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione has a molecular weight of 343.45 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,13S)-9,13-dimethyl-3-(2-methylsulfanylethyl)-1,11-dioxa-4-azacyclotetradec-7-ene-2,5,12-trione is sourced from PubChem (CID 6636638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).