tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate

C24H32BFO6 — CID 144964416

IUPACtert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1c(CCB2OC3CC4CC(C4(C)C)C3(C)O2)ccc(F)c1C=O
InChIInChI=1S/C24H32BFO6/c1-22(2,3)30-21(28)29-20-14(7-8-17(26)16(20)13-27)9-10-25-31-19-12-15-11-18(23(15,4)5)24(19,6)32-25/h7-8,13,15,18-19H,9-12H2,1-6H3
InChIKeySLLFVPOJCZOWOL-UHFFFAOYSA-N
MW446.32 g/mol
LogP5.22
Rot. Bonds5

About tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate

tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate (PubChem CID 144964416) has the molecular formula C24H32BFO6 and a molecular weight of 446.32 g/mol. Its IUPAC name is tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate
PubChem CID144964416
Molecular FormulaC24H32BFO6
Molecular Weight446.32 g/mol
Exact Mass446.23
IUPAC Nametert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1c(CCB2OC3CC4CC(C4(C)C)C3(C)O2)ccc(F)c1C=O
InChIInChI=1S/C24H32BFO6/c1-22(2,3)30-21(28)29-20-14(7-8-17(26)16(20)13-27)9-10-25-31-19-12-15-11-18(23(15,4)5)24(19,6)32-25/h7-8,13,15,18-19H,9-12H2,1-6H3
InChIKeySLLFVPOJCZOWOL-UHFFFAOYSA-N
XLogP5.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate?
The IUPAC name of tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate (CID 144964416) is tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1c(CCB2OC3CC4CC(C4(C)C)C3(C)O2)ccc(F)c1C=O.
What is the InChIKey of tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate?
The InChIKey is SLLFVPOJCZOWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BFO6/c1-22(2,3)30-21(28)29-20-14(7-8-17(26)16(20)13-27)9-10-25-31-19-12-15-11-18(23(15,4)5)24(19,6)32-25/h7-8,13,15,18-19H,9-12H2,1-6H3.
What are the key properties of tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate?
tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate has a molecular weight of 446.32 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-fluoro-2-formyl-6-[2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]phenyl] carbonate is sourced from PubChem (CID 144964416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).