benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene

C42H61F3O7S — CID 144981191

IUPACbenzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene
SMILESC=CC.CC1(C)OC2CC3C(C)(C)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C3CCC4[C@H]5CCCC5(C)C[C@H](O1)[C@@]4(C)C23C.O=COCc1ccccc1
InChIInChI=1S/C31H47F3O5S.C8H8O2.C3H6/c1-25(2)21-16-23-30(8)20(28(21,6)15-13-22(25)39-40(35,36)31(32,33)34)12-11-19-18-10-9-14-27(18,5)17-24(29(19,30)7)38-26(3,4)37-23;9-7-10-6-8-4-2-1-3-5-8;1-3-2/h13,18-21,23-24H,9-12,14-17H2,1-8H3;1-5,7H,6H2;3H,1H2,2H3/t18-,19?,20?,21?,23?,24+,27?,28?,29+,30?;;/m1../s1
InChIKeyCCTXMVQVBJFFOX-SHHOUHDLSA-N
MW767.00 g/mol
LogP10.51
Rot. Bonds5

About benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene

benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene (PubChem CID 144981191) has the molecular formula C42H61F3O7S and a molecular weight of 767.00 g/mol. Its IUPAC name is benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene.

Molecular Properties

Compound Namebenzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene
PubChem CID144981191
Molecular FormulaC42H61F3O7S
Molecular Weight767.00 g/mol
Exact Mass766.41
IUPAC Namebenzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene
SMILESC=CC.CC1(C)OC2CC3C(C)(C)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C3CCC4[C@H]5CCCC5(C)C[C@H](O1)[C@@]4(C)C23C.O=COCc1ccccc1
InChIInChI=1S/C31H47F3O5S.C8H8O2.C3H6/c1-25(2)21-16-23-30(8)20(28(21,6)15-13-22(25)39-40(35,36)31(32,33)34)12-11-19-18-10-9-14-27(18,5)17-24(29(19,30)7)38-26(3,4)37-23;9-7-10-6-8-4-2-1-3-5-8;1-3-2/h13,18-21,23-24H,9-12,14-17H2,1-8H3;1-5,7H,6H2;3H,1H2,2H3/t18-,19?,20?,21?,23?,24+,27?,28?,29+,30?;;/m1../s1
InChIKeyCCTXMVQVBJFFOX-SHHOUHDLSA-N
XLogP10.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.00
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene?
The IUPAC name of benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene (CID 144981191) is benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene.
What is the SMILES notation for benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene?
The canonical SMILES for benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene is C=CC.CC1(C)OC2CC3C(C)(C)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C3CCC4[C@H]5CCCC5(C)C[C@H](O1)[C@@]4(C)C23C.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene?
The InChIKey is CCTXMVQVBJFFOX-SHHOUHDLSA-N. The full InChI is InChI=1S/C31H47F3O5S.C8H8O2.C3H6/c1-25(2)21-16-23-30(8)20(28(21,6)15-13-22(25)39-40(35,36)31(32,33)34)12-11-19-18-10-9-14-27(18,5)17-24(29(19,30)7)38-26(3,4)37-23;9-7-10-6-8-4-2-1-3-5-8;1-3-2/h13,18-21,23-24H,9-12,14-17H2,1-8H3;1-5,7H,6H2;3H,1H2,2H3/t18-,19?,20?,21?,23?,24+,27?,28?,29+,30?;;/m1../s1.
What are the key properties of benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene?
benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene has a molecular weight of 767.00 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;[(2R,8S,23R)-6,10,10,15,15,19,23,24-octamethyl-9,11-dioxahexacyclo[10.10.2.02,6.08,23.014,19.020,24]tetracos-16-en-16-yl] trifluoromethanesulfonate;prop-1-ene is sourced from PubChem (CID 144981191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).