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

C22H28BClO5 — CID 90275195

IUPAC8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cccc(C[C@@H](Cl)B3O[C@@H]4CC5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1
InChIInChI=1S/C22H28BClO5/c1-20(2)13-10-15(20)22(5)16(11-13)28-23(29-22)17(24)9-12-7-6-8-14-18(12)26-21(3,4)27-19(14)25/h6-8,13,15-17H,9-11H2,1-5H3/t13?,15-,16+,17+,22-/m0/s1
InChIKeyDPSCESKSPDKLHU-MYCANXNJSA-N
MW418.73 g/mol
LogP4.39
Rot. Bonds3

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

8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 90275195) has the molecular formula C22H28BClO5 and a molecular weight of 418.73 g/mol. Its IUPAC name is 8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID90275195
Molecular FormulaC22H28BClO5
Molecular Weight418.73 g/mol
Exact Mass418.17
IUPAC Name8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cccc(C[C@@H](Cl)B3O[C@@H]4CC5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1
InChIInChI=1S/C22H28BClO5/c1-20(2)13-10-15(20)22(5)16(11-13)28-23(29-22)17(24)9-12-7-6-8-14-18(12)26-21(3,4)27-19(14)25/h6-8,13,15-17H,9-11H2,1-5H3/t13?,15-,16+,17+,22-/m0/s1
InChIKeyDPSCESKSPDKLHU-MYCANXNJSA-N
XLogP4.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.73
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one (CID 90275195) is 8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one is CC1(C)OC(=O)c2cccc(C[C@@H](Cl)B3O[C@@H]4CC5C[C@@H](C5(C)C)[C@]4(C)O3)c2O1.
What is the InChIKey of 8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is DPSCESKSPDKLHU-MYCANXNJSA-N. The full InChI is InChI=1S/C22H28BClO5/c1-20(2)13-10-15(20)22(5)16(11-13)28-23(29-22)17(24)9-12-7-6-8-14-18(12)26-21(3,4)27-19(14)25/h6-8,13,15-17H,9-11H2,1-5H3/t13?,15-,16+,17+,22-/m0/s1.
What are the key properties of 8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one?
8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 418.73 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-chloro-2-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 90275195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).