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;1-methoxybutane

C29H44BFO7 — CID 144964415

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;1-methoxybutane
SMILESCC(C)(C)OC(=O)Oc1c(CCB2OC3CC4CC(C4(C)C)C3(C)O2)ccc(F)c1C=O.CCCCOC
InChIInChI=1S/C24H32BFO6.C5H12O/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;1-3-4-5-6-2/h7-8,13,15,18-19H,9-12H2,1-6H3;3-5H2,1-2H3
InChIKeyFLXKOKWYWICMFH-UHFFFAOYSA-N
MW534.47 g/mol
LogP6.66
Rot. Bonds8

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;1-methoxybutane

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;1-methoxybutane (PubChem CID 144964415) has the molecular formula C29H44BFO7 and a molecular weight of 534.47 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;1-methoxybutane.

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;1-methoxybutane
PubChem CID144964415
Molecular FormulaC29H44BFO7
Molecular Weight534.47 g/mol
Exact Mass534.32
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;1-methoxybutane
SMILESCC(C)(C)OC(=O)Oc1c(CCB2OC3CC4CC(C4(C)C)C3(C)O2)ccc(F)c1C=O.CCCCOC
InChIInChI=1S/C24H32BFO6.C5H12O/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;1-3-4-5-6-2/h7-8,13,15,18-19H,9-12H2,1-6H3;3-5H2,1-2H3
InChIKeyFLXKOKWYWICMFH-UHFFFAOYSA-N
XLogP6.66
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;1-methoxybutane?
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;1-methoxybutane (CID 144964415) 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;1-methoxybutane.
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;1-methoxybutane?
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;1-methoxybutane is CC(C)(C)OC(=O)Oc1c(CCB2OC3CC4CC(C4(C)C)C3(C)O2)ccc(F)c1C=O.CCCCOC.
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;1-methoxybutane?
The InChIKey is FLXKOKWYWICMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BFO6.C5H12O/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;1-3-4-5-6-2/h7-8,13,15,18-19H,9-12H2,1-6H3;3-5H2,1-2H3.
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;1-methoxybutane?
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;1-methoxybutane has a molecular weight of 534.47 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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;1-methoxybutane is sourced from PubChem (CID 144964415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).