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

C23H30BNO6 — CID 90275211

IUPACN-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide
SMILESCC1(C)OC(=O)c2cccc(C[C@H](NC=O)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1
InChIInChI=1S/C23H30BNO6/c1-21(2)14-10-16(21)23(5)17(11-14)30-24(31-23)18(25-12-26)9-13-7-6-8-15-19(13)28-22(3,4)29-20(15)27/h6-8,12,14,16-18H,9-11H2,1-5H3,(H,25,26)/t14-,16-,17?,18-,23-/m0/s1
InChIKeyGVRUYJQRGLYDIL-PMNMNLBFSA-N
MW427.31 g/mol
LogP2.90
Rot. Bonds5

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

N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide (PubChem CID 90275211) has the molecular formula C23H30BNO6 and a molecular weight of 427.31 g/mol. Its IUPAC name is N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide
PubChem CID90275211
Molecular FormulaC23H30BNO6
Molecular Weight427.31 g/mol
Exact Mass427.22
IUPAC NameN-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide
SMILESCC1(C)OC(=O)c2cccc(C[C@H](NC=O)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1
InChIInChI=1S/C23H30BNO6/c1-21(2)14-10-16(21)23(5)17(11-14)30-24(31-23)18(25-12-26)9-13-7-6-8-15-19(13)28-22(3,4)29-20(15)27/h6-8,12,14,16-18H,9-11H2,1-5H3,(H,25,26)/t14-,16-,17?,18-,23-/m0/s1
InChIKeyGVRUYJQRGLYDIL-PMNMNLBFSA-N
XLogP2.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide?
The IUPAC name of N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide (CID 90275211) is N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide.
What is the SMILES notation for N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide?
The canonical SMILES for N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide is CC1(C)OC(=O)c2cccc(C[C@H](NC=O)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1.
What is the InChIKey of N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide?
The InChIKey is GVRUYJQRGLYDIL-PMNMNLBFSA-N. The full InChI is InChI=1S/C23H30BNO6/c1-21(2)14-10-16(21)23(5)17(11-14)30-24(31-23)18(25-12-26)9-13-7-6-8-15-19(13)28-22(3,4)29-20(15)27/h6-8,12,14,16-18H,9-11H2,1-5H3,(H,25,26)/t14-,16-,17?,18-,23-/m0/s1.
What are the key properties of N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide?
N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide has a molecular weight of 427.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]formamide is sourced from PubChem (CID 90275211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).