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

C27H39BO7 — CID 90274822

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)Oc1c(CB2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39BO7/c1-24(2,3)32-22(29)18-12-10-11-16(21(18)31-23(30)33-25(4,5)6)15-28-34-20-14-17-13-19(26(17,7)8)27(20,9)35-28/h10-12,17,19-20H,13-15H2,1-9H3/t17-,19-,20?,27-/m0/s1
InChIKeyHVFHHVNCJDJUJJ-RFCVUWSSSA-N
MW486.41 g/mol
LogP5.77
Rot. Bonds4

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-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 90274822) has the molecular formula C27H39BO7 and a molecular weight of 486.41 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
PubChem CID90274822
Molecular FormulaC27H39BO7
Molecular Weight486.41 g/mol
Exact Mass486.28
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)Oc1c(CB2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39BO7/c1-24(2,3)32-22(29)18-12-10-11-16(21(18)31-23(30)33-25(4,5)6)15-28-34-20-14-17-13-19(26(17,7)8)27(20,9)35-28/h10-12,17,19-20H,13-15H2,1-9H3/t17-,19-,20?,27-/m0/s1
InChIKeyHVFHHVNCJDJUJJ-RFCVUWSSSA-N
XLogP5.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate (CID 90274822) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-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]-3-[[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate is CC(C)(C)OC(=O)Oc1c(CB2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 HVFHHVNCJDJUJJ-RFCVUWSSSA-N. The full InChI is InChI=1S/C27H39BO7/c1-24(2,3)32-22(29)18-12-10-11-16(21(18)31-23(30)33-25(4,5)6)15-28-34-20-14-17-13-19(26(17,7)8)27(20,9)35-28/h10-12,17,19-20H,13-15H2,1-9H3/t17-,19-,20?,27-/m0/s1.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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]-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 486.41 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 90274822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).