(10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione

C14H14N2O4S — CID 127032290

IUPAC(10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione
SMILESO=C1CN2C(=O)c3ccccc3S[C@@H]2[C@H]2[C@H](O)[C@H](O)CN12
InChIInChI=1S/C14H14N2O4S/c17-8-5-15-10(18)6-16-13(20)7-3-1-2-4-9(7)21-14(16)11(15)12(8)19/h1-4,8,11-12,14,17,19H,5-6H2/t8-,11-,12-,14-/m1/s1
InChIKeyOKXQJMHVDGGCLB-LHNIVKCTSA-N
MW306.34 g/mol
LogP-0.49
Rot. Bonds

About (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione

(10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione (PubChem CID 127032290) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione.

Molecular Properties

Compound Name(10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione
PubChem CID127032290
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione
SMILESO=C1CN2C(=O)c3ccccc3S[C@@H]2[C@H]2[C@H](O)[C@H](O)CN12
InChIInChI=1S/C14H14N2O4S/c17-8-5-15-10(18)6-16-13(20)7-3-1-2-4-9(7)21-14(16)11(15)12(8)19/h1-4,8,11-12,14,17,19H,5-6H2/t8-,11-,12-,14-/m1/s1
InChIKeyOKXQJMHVDGGCLB-LHNIVKCTSA-N
XLogP-0.49
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione?
The IUPAC name of (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione (CID 127032290) is (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione.
What is the SMILES notation for (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione?
The canonical SMILES for (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione is O=C1CN2C(=O)c3ccccc3S[C@@H]2[C@H]2[C@H](O)[C@H](O)CN12.
What is the InChIKey of (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione?
The InChIKey is OKXQJMHVDGGCLB-LHNIVKCTSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-8-5-15-10(18)6-16-13(20)7-3-1-2-4-9(7)21-14(16)11(15)12(8)19/h1-4,8,11-12,14,17,19H,5-6H2/t8-,11-,12-,14-/m1/s1.
What are the key properties of (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione?
(10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione has a molecular weight of 306.34 g/mol, XLogP of -0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,12S,13R)-12,13-dihydroxy-9-thia-1,15-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7-triene-2,16-dione is sourced from PubChem (CID 127032290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).