[(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate

C29H22O8S — CID 10052723

About [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate

[(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate (PubChem CID 10052723) has the molecular formula C29H22O8S and a molecular weight of 530.55 g/mol. Its IUPAC name is [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate.

Molecular Properties

• Compound Name: [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate
• PubChem CID: 10052723
• Molecular Formula: C29H22O8S
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.10
• IUPAC Name: [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)OC1C#CCSCC#C/C=C\1)CC3
• InChI: InChI=1S/C29H22O8S/c1-36-20-10-5-9-18-21(20)27(33)23-22(25(18)31)26(32)19-15-29(35,12-11-17(19)24(23)30)28(34)37-16-7-3-2-4-13-38-14-6-8-16/h3,5,7,9-10,16,30,32,35H,11-15H2,1H3/b7-3-/t16?,29-/m1/s1
• InChIKey: LUSYQVABVQDWTG-ZLJRNJIOSA-N
• XLogP: 2.32
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate?

The IUPAC name of [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate (CID 10052723) is [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate.

What is the SMILES notation for [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate?

The canonical SMILES for [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)OC1C#CCSCC#C/C=C\1)CC3.

What is the InChIKey of [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate?

The InChIKey is LUSYQVABVQDWTG-ZLJRNJIOSA-N. The full InChI is InChI=1S/C29H22O8S/c1-36-20-10-5-9-18-21(20)27(33)23-22(25(18)31)26(32)19-15-29(35,12-11-17(19)24(23)30)28(34)37-16-7-3-2-4-13-38-14-6-8-16/h3,5,7,9-10,16,30,32,35H,11-15H2,1H3/b7-3-/t16?,29-/m1/s1.

What are the key properties of [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate?

[(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate has a molecular weight of 530.55 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate is sourced from PubChem (CID 10052723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).