2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane

C36H42O9 — CID 102586513

IUPAC2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane
SMILESCCOc1cc2c(cc1OCC1CO1)Cc1cc(OCC)c(OCC3CO3)cc1Cc1cc(OCC3CO3)c(OCC)cc1C2
InChIInChI=1S/C36H42O9/c1-4-37-31-10-22-7-23-11-32(38-5-2)35(44-20-29-17-41-29)14-26(23)9-27-15-36(45-21-30-18-42-30)33(39-6-3)12-24(27)8-25(22)13-34(31)43-19-28-16-40-28/h10-15,28-30H,4-9,16-21H2,1-3H3
InChIKeyHVYUDALWULWLOS-UHFFFAOYSA-N
MW618.72 g/mol
LogP5.30
Rot. Bonds15

About 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane

2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane (PubChem CID 102586513) has the molecular formula C36H42O9 and a molecular weight of 618.72 g/mol. Its IUPAC name is 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane
PubChem CID102586513
Molecular FormulaC36H42O9
Molecular Weight618.72 g/mol
Exact Mass618.28
IUPAC Name2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane
SMILESCCOc1cc2c(cc1OCC1CO1)Cc1cc(OCC)c(OCC3CO3)cc1Cc1cc(OCC3CO3)c(OCC)cc1C2
InChIInChI=1S/C36H42O9/c1-4-37-31-10-22-7-23-11-32(38-5-2)35(44-20-29-17-41-29)14-26(23)9-27-15-36(45-21-30-18-42-30)33(39-6-3)12-24(27)8-25(22)13-34(31)43-19-28-16-40-28/h10-15,28-30H,4-9,16-21H2,1-3H3
InChIKeyHVYUDALWULWLOS-UHFFFAOYSA-N
XLogP5.30
TPSA92.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane?
The IUPAC name of 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane (CID 102586513) is 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane?
The canonical SMILES for 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane is CCOc1cc2c(cc1OCC1CO1)Cc1cc(OCC)c(OCC3CO3)cc1Cc1cc(OCC3CO3)c(OCC)cc1C2.
What is the InChIKey of 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane?
The InChIKey is HVYUDALWULWLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O9/c1-4-37-31-10-22-7-23-11-32(38-5-2)35(44-20-29-17-41-29)14-26(23)9-27-15-36(45-21-30-18-42-30)33(39-6-3)12-24(27)8-25(22)13-34(31)43-19-28-16-40-28/h10-15,28-30H,4-9,16-21H2,1-3H3.
What are the key properties of 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane?
2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane has a molecular weight of 618.72 g/mol, XLogP of 5.30, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,12,19-triethoxy-13,20-bis(oxiran-2-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]oxirane is sourced from PubChem (CID 102586513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).