(2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione

C22H26N2O3S3 — CID 122191776

IUPAC(2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione
SMILESC/C1=C\CC(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)SSC(=O)[C@@H]2C
InChIInChI=1S/C22H26N2O3S3/c1-14-8-9-18(25)7-5-4-6-17-13-28-20(24-17)16(3)23-19(26)12-22(11-10-14)15(2)21(27)29-30-22/h4-8,13,15-16H,9-12H2,1-3H3,(H,23,26)/b6-4-,7-5+,14-8+/t15-,16+,22+/m0/s1
InChIKeyOHNSBMVHBYTGJO-OYRQPNHFSA-N
MW462.66 g/mol
LogP5.28
Rot. Bonds

About (2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione

(2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione (PubChem CID 122191776) has the molecular formula C22H26N2O3S3 and a molecular weight of 462.66 g/mol. Its IUPAC name is (2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione.

Molecular Properties

Compound Name(2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione
PubChem CID122191776
Molecular FormulaC22H26N2O3S3
Molecular Weight462.66 g/mol
Exact Mass462.11
IUPAC Name(2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione
SMILESC/C1=C\CC(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)SSC(=O)[C@@H]2C
InChIInChI=1S/C22H26N2O3S3/c1-14-8-9-18(25)7-5-4-6-17-13-28-20(24-17)16(3)23-19(26)12-22(11-10-14)15(2)21(27)29-30-22/h4-8,13,15-16H,9-12H2,1-3H3,(H,23,26)/b6-4-,7-5+,14-8+/t15-,16+,22+/m0/s1
InChIKeyOHNSBMVHBYTGJO-OYRQPNHFSA-N
XLogP5.28
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione?
The IUPAC name of (2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione (CID 122191776) is (2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione.
What is the SMILES notation for (2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione?
The canonical SMILES for (2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione is C/C1=C\CC(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)SSC(=O)[C@@H]2C.
What is the InChIKey of (2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione?
The InChIKey is OHNSBMVHBYTGJO-OYRQPNHFSA-N. The full InChI is InChI=1S/C22H26N2O3S3/c1-14-8-9-18(25)7-5-4-6-17-13-28-20(24-17)16(3)23-19(26)12-22(11-10-14)15(2)21(27)29-30-22/h4-8,13,15-16H,9-12H2,1-3H3,(H,23,26)/b6-4-,7-5+,14-8+/t15-,16+,22+/m0/s1.
What are the key properties of (2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione?
(2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione has a molecular weight of 462.66 g/mol, XLogP of 5.28, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4'R,6R,9E,13E,15Z)-2,4',9-trimethylspiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione is sourced from PubChem (CID 122191776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).