ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole

C58H99N5O4S — CID 158872488

IUPACethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole
SMILESC1CC2C3CCC(O3)C2C1.C1CC2CCC1O2.CC.CC.CC.CC.CC.CC.CC.CC.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccncc1.c1ccoc1.c1cocn1.c1cscn1
InChIInChI=1S/C9H14O.C8H7N.C6H10O.C5H5N.C4H5N.C4H4O.C3H3NO.C3H3NS.8C2H6/c1-2-6-7(3-1)9-5-4-8(6)10-9;1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-3-5(1)7-6;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-2-5-3-4-1;8*1-2/h6-9H,1-5H2;1-6,9H;5-6H,1-4H2;1-5H;1-5H;1-4H;2*1-3H;8*1-2H3
InChIKeyJCACGKUKPCRDBQ-UHFFFAOYSA-N
MW962.53 g/mol
LogP18.86
Rot. Bonds

About ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole

ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole (PubChem CID 158872488) has the molecular formula C58H99N5O4S and a molecular weight of 962.53 g/mol. Its IUPAC name is ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole.

Molecular Properties

Compound Nameethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole
PubChem CID158872488
Molecular FormulaC58H99N5O4S
Molecular Weight962.53 g/mol
Exact Mass961.74
IUPAC Nameethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole
SMILESC1CC2C3CCC(O3)C2C1.C1CC2CCC1O2.CC.CC.CC.CC.CC.CC.CC.CC.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccncc1.c1ccoc1.c1cocn1.c1cscn1
InChIInChI=1S/C9H14O.C8H7N.C6H10O.C5H5N.C4H5N.C4H4O.C3H3NO.C3H3NS.8C2H6/c1-2-6-7(3-1)9-5-4-8(6)10-9;1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-3-5(1)7-6;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-2-5-3-4-1;8*1-2/h6-9H,1-5H2;1-6,9H;5-6H,1-4H2;1-5H;1-5H;1-4H;2*1-3H;8*1-2H3
InChIKeyJCACGKUKPCRDBQ-UHFFFAOYSA-N
XLogP18.86
TPSA114.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.53
LogP ≤ 518.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole?
The IUPAC name of ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole (CID 158872488) is ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole.
What is the SMILES notation for ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole?
The canonical SMILES for ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole is C1CC2C3CCC(O3)C2C1.C1CC2CCC1O2.CC.CC.CC.CC.CC.CC.CC.CC.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccncc1.c1ccoc1.c1cocn1.c1cscn1.
What is the InChIKey of ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole?
The InChIKey is JCACGKUKPCRDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C8H7N.C6H10O.C5H5N.C4H5N.C4H4O.C3H3NO.C3H3NS.8C2H6/c1-2-6-7(3-1)9-5-4-8(6)10-9;1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-3-5(1)7-6;1-2-4-6-5-3-1;2*1-2-4-5-3-1;2*1-2-5-3-4-1;8*1-2/h6-9H,1-5H2;1-6,9H;5-6H,1-4H2;1-5H;1-5H;1-4H;2*1-3H;8*1-2H3.
What are the key properties of ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole?
ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole has a molecular weight of 962.53 g/mol, XLogP of 18.86, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;furan;1H-indole;7-oxabicyclo[2.2.1]heptane;10-oxatricyclo[5.2.1.02,6]decane;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole is sourced from PubChem (CID 158872488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).