ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)

C57H94O6 — CID 162107477

IUPACethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
SMILESC.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C10H16.3C9H10O2.4C2H6.2CH4/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;3*1-2-4-8(5-3-1)10-6-9-7-11-9;4*1-2;;/h2*7-10H,1-6H2;3*1-5,9H,6-7H2;4*1-2H3;2*1H4
InChIKeyZFRUEWIKTNDCOM-UHFFFAOYSA-N
MW875.37 g/mol
LogP15.43
Rot. Bonds9

About ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)

ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane) (PubChem CID 162107477) has the molecular formula C57H94O6 and a molecular weight of 875.37 g/mol. Its IUPAC name is ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane).

Molecular Properties

Compound Nameethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
PubChem CID162107477
Molecular FormulaC57H94O6
Molecular Weight875.37 g/mol
Exact Mass874.71
IUPAC Nameethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
SMILESC.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C10H16.3C9H10O2.4C2H6.2CH4/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;3*1-2-4-8(5-3-1)10-6-9-7-11-9;4*1-2;;/h2*7-10H,1-6H2;3*1-5,9H,6-7H2;4*1-2H3;2*1H4
InChIKeyZFRUEWIKTNDCOM-UHFFFAOYSA-N
XLogP15.43
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.37
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
CID 158300388
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CID 167678538
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CID 160621496
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CID 164913694
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ethene;2-(phenoxymethyl)oxirane
CID 135283522
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CID 158522411
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Frequently Asked Questions

What is the IUPAC name of ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)?
The IUPAC name of ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane) (CID 162107477) is ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane).
What is the SMILES notation for ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)?
The canonical SMILES for ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane) is C.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)?
The InChIKey is ZFRUEWIKTNDCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16.3C9H10O2.4C2H6.2CH4/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;3*1-2-4-8(5-3-1)10-6-9-7-11-9;4*1-2;;/h2*7-10H,1-6H2;3*1-5,9H,6-7H2;4*1-2H3;2*1H4.
What are the key properties of ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)?
ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane) has a molecular weight of 875.37 g/mol, XLogP of 15.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane) is sourced from PubChem (CID 162107477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).