8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C37H18O7S2 — CID 101099673

IUPAC8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C(c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1)c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1
InChIInChI=1S/C37H18O7S2/c38-33(19-7-11-21(12-8-19)45-29-17-15-27-31-23(29)3-1-5-25(31)34(39)43-36(27)41)20-9-13-22(14-10-20)46-30-18-16-28-32-24(30)4-2-6-26(32)35(40)44-37(28)42/h1-18H
InChIKeyWSXFZHXQXWSXJX-UHFFFAOYSA-N
MW638.68 g/mol
LogP8.15
Rot. Bonds6

About 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 101099673) has the molecular formula C37H18O7S2 and a molecular weight of 638.68 g/mol. Its IUPAC name is 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID101099673
Molecular FormulaC37H18O7S2
Molecular Weight638.68 g/mol
Exact Mass638.05
IUPAC Name8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C(c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1)c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1
InChIInChI=1S/C37H18O7S2/c38-33(19-7-11-21(12-8-19)45-29-17-15-27-31-23(29)3-1-5-25(31)34(39)43-36(27)41)20-9-13-22(14-10-20)46-30-18-16-28-32-24(30)4-2-6-26(32)35(40)44-37(28)42/h1-18H
InChIKeyWSXFZHXQXWSXJX-UHFFFAOYSA-N
XLogP8.15
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.68
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 101099673) is 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C(c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1)c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1.
What is the InChIKey of 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is WSXFZHXQXWSXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18O7S2/c38-33(19-7-11-21(12-8-19)45-29-17-15-27-31-23(29)3-1-5-25(31)34(39)43-36(27)41)20-9-13-22(14-10-20)46-30-18-16-28-32-24(30)4-2-6-26(32)35(40)44-37(28)42/h1-18H.
What are the key properties of 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 638.68 g/mol, XLogP of 8.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]benzoyl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 101099673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).