tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate

C22H31BO5 — CID 142284190

IUPACtert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
SMILESCOc1c(B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31BO5/c1-20(2,3)26-19(24)14-9-8-10-15(18(14)25-7)23-27-17-12-13-11-16(21(13,4)5)22(17,6)28-23/h8-10,13,16-17H,11-12H2,1-7H3/t13-,16-,17+,22-/m0/s1
InChIKeyOQEIPAGWKBFUMT-PLKWALTGSA-N
MW386.30 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate

tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate (PubChem CID 142284190) has the molecular formula C22H31BO5 and a molecular weight of 386.30 g/mol. Its IUPAC name is tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
PubChem CID142284190
Molecular FormulaC22H31BO5
Molecular Weight386.30 g/mol
Exact Mass386.23
IUPAC Nametert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
SMILESCOc1c(B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31BO5/c1-20(2,3)26-19(24)14-9-8-10-15(18(14)25-7)23-27-17-12-13-11-16(21(13,4)5)22(17,6)28-23/h8-10,13,16-17H,11-12H2,1-7H3/t13-,16-,17+,22-/m0/s1
InChIKeyOQEIPAGWKBFUMT-PLKWALTGSA-N
XLogP3.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
The IUPAC name of tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate (CID 142284190) is tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate is COc1c(B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
The InChIKey is OQEIPAGWKBFUMT-PLKWALTGSA-N. The full InChI is InChI=1S/C22H31BO5/c1-20(2,3)26-19(24)14-9-8-10-15(18(14)25-7)23-27-17-12-13-11-16(21(13,4)5)22(17,6)28-23/h8-10,13,16-17H,11-12H2,1-7H3/t13-,16-,17+,22-/m0/s1.
What are the key properties of tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate has a molecular weight of 386.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 142284190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).