butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate

C28H41BO7S — CID 90276174

IUPACbutyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCCCCOC(=O)c1c(SC)ccc(CB2OC3CC4CC(C4(C)C)[C@]3(C)O2)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C28H41BO7S/c1-9-10-13-32-24(30)22-19(37-8)12-11-17(23(22)33-25(31)34-26(2,3)4)16-29-35-21-15-18-14-20(27(18,5)6)28(21,7)36-29/h11-12,18,20-21H,9-10,13-16H2,1-8H3/t18?,20?,21?,28-/m0/s1
InChIKeyHSHLXPZOTUJSKD-UEZZYCERSA-N
MW532.51 g/mol
LogP6.49
Rot. Bonds8

About butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate

butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate (PubChem CID 90276174) has the molecular formula C28H41BO7S and a molecular weight of 532.51 g/mol. Its IUPAC name is butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate.

Molecular Properties

Compound Namebutyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
PubChem CID90276174
Molecular FormulaC28H41BO7S
Molecular Weight532.51 g/mol
Exact Mass532.27
IUPAC Namebutyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCCCCOC(=O)c1c(SC)ccc(CB2OC3CC4CC(C4(C)C)[C@]3(C)O2)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C28H41BO7S/c1-9-10-13-32-24(30)22-19(37-8)12-11-17(23(22)33-25(31)34-26(2,3)4)16-29-35-21-15-18-14-20(27(18,5)6)28(21,7)36-29/h11-12,18,20-21H,9-10,13-16H2,1-8H3/t18?,20?,21?,28-/m0/s1
InChIKeyHSHLXPZOTUJSKD-UEZZYCERSA-N
XLogP6.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
The IUPAC name of butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate (CID 90276174) is butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate.
What is the SMILES notation for butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
The canonical SMILES for butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate is CCCCOC(=O)c1c(SC)ccc(CB2OC3CC4CC(C4(C)C)[C@]3(C)O2)c1OC(=O)OC(C)(C)C.
What is the InChIKey of butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
The InChIKey is HSHLXPZOTUJSKD-UEZZYCERSA-N. The full InChI is InChI=1S/C28H41BO7S/c1-9-10-13-32-24(30)22-19(37-8)12-11-17(23(22)33-25(31)34-26(2,3)4)16-29-35-21-15-18-14-20(27(18,5)6)28(21,7)36-29/h11-12,18,20-21H,9-10,13-16H2,1-8H3/t18?,20?,21?,28-/m0/s1.
What are the key properties of butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate has a molecular weight of 532.51 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate is sourced from PubChem (CID 90276174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).