2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane

C26H20O4S — CID 156865199

IUPAC2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane
SMILESc1ccc2c(c1)ccc1c2sc2ccc3ccc(OCC4CO4)c(OCC4CO4)c3c21
InChIInChI=1S/C26H20O4S/c1-2-4-19-15(3-1)5-8-20-24-22(31-26(19)20)10-7-16-6-9-21(29-13-17-11-27-17)25(23(16)24)30-14-18-12-28-18/h1-10,17-18H,11-14H2
InChIKeyBETQWXQBAVKSHK-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.92
Rot. Bonds6

About 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane

2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane (PubChem CID 156865199) has the molecular formula C26H20O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane
PubChem CID156865199
Molecular FormulaC26H20O4S
Molecular Weight428.51 g/mol
Exact Mass428.11
IUPAC Name2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane
SMILESc1ccc2c(c1)ccc1c2sc2ccc3ccc(OCC4CO4)c(OCC4CO4)c3c21
InChIInChI=1S/C26H20O4S/c1-2-4-19-15(3-1)5-8-20-24-22(31-26(19)20)10-7-16-6-9-21(29-13-17-11-27-17)25(23(16)24)30-14-18-12-28-18/h1-10,17-18H,11-14H2
InChIKeyBETQWXQBAVKSHK-UHFFFAOYSA-N
XLogP5.92
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane (CID 156865199) is 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane is c1ccc2c(c1)ccc1c2sc2ccc3ccc(OCC4CO4)c(OCC4CO4)c3c21.
What is the InChIKey of 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane?
The InChIKey is BETQWXQBAVKSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O4S/c1-2-4-19-15(3-1)5-8-20-24-22(31-26(19)20)10-7-16-6-9-21(29-13-17-11-27-17)25(23(16)24)30-14-18-12-28-18/h1-10,17-18H,11-14H2.
What are the key properties of 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane?
2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane has a molecular weight of 428.51 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxiran-2-ylmethoxy)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaen-5-yl]oxymethyl]oxirane is sourced from PubChem (CID 156865199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).