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

C30H45BO7S — CID 156746636

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
SMILESCSc1ccc(C[C@@H](C)B2O[C@@H]3C[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/C30H45BO7S/c1-17(31-37-22-16-19-15-21(29(19,8)9)30(22,10)38-31)14-18-12-13-20(39-11)23(25(32)35-27(2,3)4)24(18)34-26(33)36-28(5,6)7/h12-13,17,19,21-22H,14-16H2,1-11H3/t17-,19+,21+,22-,30+/m1/s1
InChIKeyHMMLSGCMKYNTKR-OWHXOOLLSA-N
MW560.56 g/mol
LogP7.34
Rot. Bonds6

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

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate (PubChem CID 156746636) has the molecular formula C30H45BO7S and a molecular weight of 560.56 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
PubChem CID156746636
Molecular FormulaC30H45BO7S
Molecular Weight560.56 g/mol
Exact Mass560.30
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
SMILESCSc1ccc(C[C@@H](C)B2O[C@@H]3C[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/C30H45BO7S/c1-17(31-37-22-16-19-15-21(29(19,8)9)30(22,10)38-31)14-18-12-13-20(39-11)23(25(32)35-27(2,3)4)24(18)34-26(33)36-28(5,6)7/h12-13,17,19,21-22H,14-16H2,1-11H3/t17-,19+,21+,22-,30+/m1/s1
InChIKeyHMMLSGCMKYNTKR-OWHXOOLLSA-N
XLogP7.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 57.34
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-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]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-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate (CID 156746636) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate is CSc1ccc(C[C@@H](C)B2O[C@@H]3C[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-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate?
The InChIKey is HMMLSGCMKYNTKR-OWHXOOLLSA-N. The full InChI is InChI=1S/C30H45BO7S/c1-17(31-37-22-16-19-15-21(29(19,8)9)30(22,10)38-31)14-18-12-13-20(39-11)23(25(32)35-27(2,3)4)24(18)34-26(33)36-28(5,6)7/h12-13,17,19,21-22H,14-16H2,1-11H3/t17-,19+,21+,22-,30+/m1/s1.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanyl-3-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate has a molecular weight of 560.56 g/mol, XLogP of 7.34, 6 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-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate is sourced from PubChem (CID 156746636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).