3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene

C29H20O2S2 — CID 102396441

IUPAC3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene
SMILESc1ccc2c3c(ccc2c1)OCc1csc2scc(c12)COc1ccc2ccccc2c1C3
InChIInChI=1S/C29H20O2S2/c1-3-7-22-18(5-1)9-11-26-24(22)13-25-23-8-4-2-6-19(23)10-12-27(25)31-15-21-17-33-29-28(21)20(14-30-26)16-32-29/h1-12,16-17H,13-15H2
InChIKeyMKQQNIHKOFPSFH-UHFFFAOYSA-N
MW464.61 g/mol
LogP8.33
Rot. Bonds

About 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene

3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene (PubChem CID 102396441) has the molecular formula C29H20O2S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene.

Molecular Properties

Compound Name3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene
PubChem CID102396441
Molecular FormulaC29H20O2S2
Molecular Weight464.61 g/mol
Exact Mass464.09
IUPAC Name3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene
SMILESc1ccc2c3c(ccc2c1)OCc1csc2scc(c12)COc1ccc2ccccc2c1C3
InChIInChI=1S/C29H20O2S2/c1-3-7-22-18(5-1)9-11-26-24(22)13-25-23-8-4-2-6-19(23)10-12-27(25)31-15-21-17-33-29-28(21)20(14-30-26)16-32-29/h1-12,16-17H,13-15H2
InChIKeyMKQQNIHKOFPSFH-UHFFFAOYSA-N
XLogP8.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene?
The IUPAC name of 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene (CID 102396441) is 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene.
What is the SMILES notation for 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene?
The canonical SMILES for 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene is c1ccc2c3c(ccc2c1)OCc1csc2scc(c12)COc1ccc2ccccc2c1C3.
What is the InChIKey of 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene?
The InChIKey is MKQQNIHKOFPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O2S2/c1-3-7-22-18(5-1)9-11-26-24(22)13-25-23-8-4-2-6-19(23)10-12-27(25)31-15-21-17-33-29-28(21)20(14-30-26)16-32-29/h1-12,16-17H,13-15H2.
What are the key properties of 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene?
3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene has a molecular weight of 464.61 g/mol, XLogP of 8.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,25-dioxa-29,31-dithiaheptacyclo[25.5.1.04,13.07,12.015,24.016,21.030,33]tritriaconta-1(32),4(13),5,7,9,11,15(24),16,18,20,22,27,30(33)-tridecaene is sourced from PubChem (CID 102396441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).