4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide

C24H32BNO6 — CID 90274844

IUPAC4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide
SMILESCC1(C)OC(=O)c2cccc(CC(CC(N)=O)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1
InChIInChI=1S/C24H32BNO6/c1-22(2)14-10-17(22)24(5)18(11-14)31-25(32-24)15(12-19(26)27)9-13-7-6-8-16-20(13)29-23(3,4)30-21(16)28/h6-8,14-15,17-18H,9-12H2,1-5H3,(H2,26,27)/t14-,15?,17-,18?,24-/m0/s1
InChIKeyHYKLLCXDVNBUBZ-BFCPLFLGSA-N
MW441.33 g/mol
LogP3.49
Rot. Bonds5

About 4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide

4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide (PubChem CID 90274844) has the molecular formula C24H32BNO6 and a molecular weight of 441.33 g/mol. Its IUPAC name is 4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide.

Molecular Properties

Compound Name4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide
PubChem CID90274844
Molecular FormulaC24H32BNO6
Molecular Weight441.33 g/mol
Exact Mass441.23
IUPAC Name4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide
SMILESCC1(C)OC(=O)c2cccc(CC(CC(N)=O)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1
InChIInChI=1S/C24H32BNO6/c1-22(2)14-10-17(22)24(5)18(11-14)31-25(32-24)15(12-19(26)27)9-13-7-6-8-16-20(13)29-23(3,4)30-21(16)28/h6-8,14-15,17-18H,9-12H2,1-5H3,(H2,26,27)/t14-,15?,17-,18?,24-/m0/s1
InChIKeyHYKLLCXDVNBUBZ-BFCPLFLGSA-N
XLogP3.49
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide?
The IUPAC name of 4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide (CID 90274844) is 4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide.
What is the SMILES notation for 4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide?
The canonical SMILES for 4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide is CC1(C)OC(=O)c2cccc(CC(CC(N)=O)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1.
What is the InChIKey of 4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide?
The InChIKey is HYKLLCXDVNBUBZ-BFCPLFLGSA-N. The full InChI is InChI=1S/C24H32BNO6/c1-22(2)14-10-17(22)24(5)18(11-14)31-25(32-24)15(12-19(26)27)9-13-7-6-8-16-20(13)29-23(3,4)30-21(16)28/h6-8,14-15,17-18H,9-12H2,1-5H3,(H2,26,27)/t14-,15?,17-,18?,24-/m0/s1.
What are the key properties of 4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide?
4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide has a molecular weight of 441.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butanamide is sourced from PubChem (CID 90274844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).