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

C23H29BO5 — CID 140830465

IUPAC2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cccc([C@H]3C[C@H]3B3OC4CC5CC(C5(C)C)[C@]4(C)O3)c2O1
InChIInChI=1S/C23H29BO5/c1-21(2)12-9-17(21)23(5)18(10-12)28-24(29-23)16-11-15(16)13-7-6-8-14-19(13)26-22(3,4)27-20(14)25/h6-8,12,15-18H,9-11H2,1-5H3/t12?,15-,16-,17?,18?,23+/m1/s1
InChIKeyQJNGIJWHGATDPB-GSLBGUIYSA-N
MW396.29 g/mol
LogP4.56
Rot. Bonds2

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

2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one (PubChem CID 140830465) has the molecular formula C23H29BO5 and a molecular weight of 396.29 g/mol. Its IUPAC name is 2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one
PubChem CID140830465
Molecular FormulaC23H29BO5
Molecular Weight396.29 g/mol
Exact Mass396.21
IUPAC Name2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cccc([C@H]3C[C@H]3B3OC4CC5CC(C5(C)C)[C@]4(C)O3)c2O1
InChIInChI=1S/C23H29BO5/c1-21(2)12-9-17(21)23(5)18(10-12)28-24(29-23)16-11-15(16)13-7-6-8-14-19(13)26-22(3,4)27-20(14)25/h6-8,12,15-18H,9-11H2,1-5H3/t12?,15-,16-,17?,18?,23+/m1/s1
InChIKeyQJNGIJWHGATDPB-GSLBGUIYSA-N
XLogP4.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one?
The IUPAC name of 2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one (CID 140830465) is 2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one?
The canonical SMILES for 2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one is CC1(C)OC(=O)c2cccc([C@H]3C[C@H]3B3OC4CC5CC(C5(C)C)[C@]4(C)O3)c2O1.
What is the InChIKey of 2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one?
The InChIKey is QJNGIJWHGATDPB-GSLBGUIYSA-N. The full InChI is InChI=1S/C23H29BO5/c1-21(2)12-9-17(21)23(5)18(10-12)28-24(29-23)16-11-15(16)13-7-6-8-14-19(13)26-22(3,4)27-20(14)25/h6-8,12,15-18H,9-11H2,1-5H3/t12?,15-,16-,17?,18?,23+/m1/s1.
What are the key properties of 2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one?
2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one has a molecular weight of 396.29 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-8-[(1S,2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]-1,3-benzodioxin-4-one is sourced from PubChem (CID 140830465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).