[2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate

C32H40O10S — CID 90784075

IUPAC[2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate
SMILESC=O.COS(=O)(=O)c1ccccc1.Cc1cc(OC(=O)OC(C)(C)C)c(Cc2ccccc2)cc1OC(=O)OC(C)(C)C
InChIInChI=1S/C24H30O6.C7H8O3S.CH2O/c1-16-13-20(28-22(26)30-24(5,6)7)18(14-17-11-9-8-10-12-17)15-19(16)27-21(25)29-23(2,3)4;1-10-11(8,9)7-5-3-2-4-6-7;1-2/h8-13,15H,14H2,1-7H3;2-6H,1H3;1H2
InChIKeyDRKGHBJVALKDMP-UHFFFAOYSA-N
MW616.73 g/mol
LogP7.05
Rot. Bonds6

About [2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate

[2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate (PubChem CID 90784075) has the molecular formula C32H40O10S and a molecular weight of 616.73 g/mol. Its IUPAC name is [2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate.

Molecular Properties

Compound Name[2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate
PubChem CID90784075
Molecular FormulaC32H40O10S
Molecular Weight616.73 g/mol
Exact Mass616.23
IUPAC Name[2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate
SMILESC=O.COS(=O)(=O)c1ccccc1.Cc1cc(OC(=O)OC(C)(C)C)c(Cc2ccccc2)cc1OC(=O)OC(C)(C)C
InChIInChI=1S/C24H30O6.C7H8O3S.CH2O/c1-16-13-20(28-22(26)30-24(5,6)7)18(14-17-11-9-8-10-12-17)15-19(16)27-21(25)29-23(2,3)4;1-10-11(8,9)7-5-3-2-4-6-7;1-2/h8-13,15H,14H2,1-7H3;2-6H,1H3;1H2
InChIKeyDRKGHBJVALKDMP-UHFFFAOYSA-N
XLogP7.05
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate?
The IUPAC name of [2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate (CID 90784075) is [2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate.
What is the SMILES notation for [2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate?
The canonical SMILES for [2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate is C=O.COS(=O)(=O)c1ccccc1.Cc1cc(OC(=O)OC(C)(C)C)c(Cc2ccccc2)cc1OC(=O)OC(C)(C)C.
What is the InChIKey of [2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate?
The InChIKey is DRKGHBJVALKDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6.C7H8O3S.CH2O/c1-16-13-20(28-22(26)30-24(5,6)7)18(14-17-11-9-8-10-12-17)15-19(16)27-21(25)29-23(2,3)4;1-10-11(8,9)7-5-3-2-4-6-7;1-2/h8-13,15H,14H2,1-7H3;2-6H,1H3;1H2.
What are the key properties of [2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate?
[2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate has a molecular weight of 616.73 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate;formaldehyde;methyl benzenesulfonate is sourced from PubChem (CID 90784075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).