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

C39H24O6S2 — CID 101099672

IUPAC8-[4-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESCC(C)(c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1)c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1
InChIInChI=1S/C39H24O6S2/c1-39(2,21-9-13-23(14-10-21)46-31-19-17-29-33-25(31)5-3-7-27(33)35(40)44-37(29)42)22-11-15-24(16-12-22)47-32-20-18-30-34-26(32)6-4-8-28(34)36(41)45-38(30)43/h3-20H,1-2H3
InChIKeyZBIFCVOZBWJDJW-UHFFFAOYSA-N
MW652.75 g/mol
LogP9.24
Rot. Bonds6

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

8-[4-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 101099672) has the molecular formula C39H24O6S2 and a molecular weight of 652.75 g/mol. Its IUPAC name is 8-[4-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]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-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID101099672
Molecular FormulaC39H24O6S2
Molecular Weight652.75 g/mol
Exact Mass652.10
IUPAC Name8-[4-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESCC(C)(c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1)c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1
InChIInChI=1S/C39H24O6S2/c1-39(2,21-9-13-23(14-10-21)46-31-19-17-29-33-25(31)5-3-7-27(33)35(40)44-37(29)42)22-11-15-24(16-12-22)47-32-20-18-30-34-26(32)6-4-8-28(34)36(41)45-38(30)43/h3-20H,1-2H3
InChIKeyZBIFCVOZBWJDJW-UHFFFAOYSA-N
XLogP9.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[4-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]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-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]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-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 101099672) is 8-[4-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]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-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]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-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is CC(C)(c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1)c1ccc(Sc2ccc3c4c(cccc24)C(=O)OC3=O)cc1.
What is the InChIKey of 8-[4-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is ZBIFCVOZBWJDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24O6S2/c1-39(2,21-9-13-23(14-10-21)46-31-19-17-29-33-25(31)5-3-7-27(33)35(40)44-37(29)42)22-11-15-24(16-12-22)47-32-20-18-30-34-26(32)6-4-8-28(34)36(41)45-38(30)43/h3-20H,1-2H3.
What are the key properties of 8-[4-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]phenyl]sulfanyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-[4-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]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 652.75 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[4-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]phenyl]propan-2-yl]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 101099672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).