(1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione

C12H14N2O5S — CID 23259424

IUPAC(1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1CSc3cc(=O)[nH]c(=O)n3[C@@H]2O1
InChIInChI=1S/C12H14N2O5S/c1-12(2)18-8-5-4-20-7-3-6(15)13-11(16)14(7)10(17-5)9(8)19-12/h3,5,8-10H,4H2,1-2H3,(H,13,15,16)/t5-,8-,9-,10-/m1/s1
InChIKeyJORBYPCOAFXQTJ-UUOKUNOPSA-N
MW298.32 g/mol
LogP0.06
Rot. Bonds

About (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione

(1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione (PubChem CID 23259424) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione.

Molecular Properties

Compound Name(1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione
PubChem CID23259424
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name(1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1CSc3cc(=O)[nH]c(=O)n3[C@@H]2O1
InChIInChI=1S/C12H14N2O5S/c1-12(2)18-8-5-4-20-7-3-6(15)13-11(16)14(7)10(17-5)9(8)19-12/h3,5,8-10H,4H2,1-2H3,(H,13,15,16)/t5-,8-,9-,10-/m1/s1
InChIKeyJORBYPCOAFXQTJ-UUOKUNOPSA-N
XLogP0.06
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione?
The IUPAC name of (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione (CID 23259424) is (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione.
What is the SMILES notation for (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione?
The canonical SMILES for (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione is CC1(C)O[C@@H]2[C@H](O1)[C@H]1CSc3cc(=O)[nH]c(=O)n3[C@@H]2O1.
What is the InChIKey of (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione?
The InChIKey is JORBYPCOAFXQTJ-UUOKUNOPSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-12(2)18-8-5-4-20-7-3-6(15)13-11(16)14(7)10(17-5)9(8)19-12/h3,5,8-10H,4H2,1-2H3,(H,13,15,16)/t5-,8-,9-,10-/m1/s1.
What are the key properties of (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione?
(1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione has a molecular weight of 298.32 g/mol, XLogP of 0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,15R)-13,13-dimethyl-12,14,16-trioxa-8-thia-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione is sourced from PubChem (CID 23259424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).