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

C29H43BO7 — CID 90277163

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,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]-3-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate (PubChem CID 90277163) has the molecular formula C29H43BO7 and a molecular weight of 514.47 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
• PubChem CID: 90277163
• Molecular Formula: C29H43BO7
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.31
• IUPAC Name: tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
• SMILES: C[C@H](Cc1cccc(C(=O)OC(C)(C)C)c1OC(=O)OC(C)(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C29H43BO7/c1-17(30-36-22-16-19-15-21(28(19,8)9)29(22,10)37-30)14-18-12-11-13-20(24(31)34-26(2,3)4)23(18)33-25(32)35-27(5,6)7/h11-13,17,19,21-22H,14-16H2,1-10H3/t17-,19+,21+,22?,29+/m1/s1
• InChIKey: DJQWQWBBVOFNSZ-JWLFDSNFSA-N
• XLogP: 6.62
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,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]-3-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate (CID 90277163) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,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]-3-[(2R)-2-[(1S,2S,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]-3-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate is C[C@H](Cc1cccc(C(=O)OC(C)(C)C)c1OC(=O)OC(C)(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

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

The InChIKey is DJQWQWBBVOFNSZ-JWLFDSNFSA-N. The full InChI is InChI=1S/C29H43BO7/c1-17(30-36-22-16-19-15-21(28(19,8)9)29(22,10)37-30)14-18-12-11-13-20(24(31)34-26(2,3)4)23(18)33-25(32)35-27(5,6)7/h11-13,17,19,21-22H,14-16H2,1-10H3/t17-,19+,21+,22?,29+/m1/s1.

What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,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]-3-[(2R)-2-[(1S,2S,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 514.47 g/mol, XLogP of 6.62, 5 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-[(2R)-2-[(1S,2S,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 90277163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).