(1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione

C18H12O2S2 — CID 102328231

IUPAC(1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione
SMILESO=C1S[C@@H]2[C@@H]3SC(=O)c4ccccc4[C@@H]3[C@@H]2c2ccccc21
InChIInChI=1S/C18H12O2S2/c19-17-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)18(20)22-16(14)15(13)21-17/h1-8,13-16H/t13-,14+,15-,16+
InChIKeyJUBXELDBGDRADA-GEEKYZPCSA-N
MW324.43 g/mol
LogP4.08
Rot. Bonds

About (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione

(1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione (PubChem CID 102328231) has the molecular formula C18H12O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione.

Molecular Properties

Compound Name(1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione
PubChem CID102328231
Molecular FormulaC18H12O2S2
Molecular Weight324.43 g/mol
Exact Mass324.03
IUPAC Name(1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione
SMILESO=C1S[C@@H]2[C@@H]3SC(=O)c4ccccc4[C@@H]3[C@@H]2c2ccccc21
InChIInChI=1S/C18H12O2S2/c19-17-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)18(20)22-16(14)15(13)21-17/h1-8,13-16H/t13-,14+,15-,16+
InChIKeyJUBXELDBGDRADA-GEEKYZPCSA-N
XLogP4.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione?
The IUPAC name of (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione (CID 102328231) is (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione.
What is the SMILES notation for (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione?
The canonical SMILES for (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione is O=C1S[C@@H]2[C@@H]3SC(=O)c4ccccc4[C@@H]3[C@@H]2c2ccccc21.
What is the InChIKey of (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione?
The InChIKey is JUBXELDBGDRADA-GEEKYZPCSA-N. The full InChI is InChI=1S/C18H12O2S2/c19-17-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)18(20)22-16(14)15(13)21-17/h1-8,13-16H/t13-,14+,15-,16+.
What are the key properties of (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione?
(1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione has a molecular weight of 324.43 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11R,12S)-10,13-dithiapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-9,14-dione is sourced from PubChem (CID 102328231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).