tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate

C28H41BO7S — CID 156746563

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCSc1ccc(CB2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C28H41BO7S/c1-25(2,3)33-23(30)21-18(37-10)12-11-16(22(21)32-24(31)34-26(4,5)6)15-29-35-20-14-17-13-19(27(17,7)8)28(20,9)36-29/h11-12,17,19-20H,13-15H2,1-10H3/t17-,19-,20?,28-/m0/s1
InChIKeyHFWXALYTYDAPKD-AVCQVXRISA-N
MW532.51 g/mol
LogP6.49
Rot. Bonds5

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate (PubChem CID 156746563) has the molecular formula C28H41BO7S and a molecular weight of 532.51 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
PubChem CID156746563
Molecular FormulaC28H41BO7S
Molecular Weight532.51 g/mol
Exact Mass532.27
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCSc1ccc(CB2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C28H41BO7S/c1-25(2,3)33-23(30)21-18(37-10)12-11-16(22(21)32-24(31)34-26(4,5)6)15-29-35-20-14-17-13-19(27(17,7)8)28(20,9)36-29/h11-12,17,19-20H,13-15H2,1-10H3/t17-,19-,20?,28-/m0/s1
InChIKeyHFWXALYTYDAPKD-AVCQVXRISA-N
XLogP6.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate (CID 156746563) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-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 tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate is CSc1ccc(CB2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(OC(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
The InChIKey is HFWXALYTYDAPKD-AVCQVXRISA-N. The full InChI is InChI=1S/C28H41BO7S/c1-25(2,3)33-23(30)21-18(37-10)12-11-16(22(21)32-24(31)34-26(4,5)6)15-29-35-20-14-17-13-19(27(17,7)8)28(20,9)36-29/h11-12,17,19-20H,13-15H2,1-10H3/t17-,19-,20?,28-/m0/s1.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-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, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate is sourced from PubChem (CID 156746563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).