methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate

C14H23BO4 — CID 134906495

IUPACmethyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BO4/c1-13(2)14(3,4)19-15(18-13)11-9-7-6-8-10(11)12(16)17-5/h6-7,10-11H,8-9H2,1-5H3/t10-,11-/m0/s1
InChIKeyBTHUQIATODHZLU-QWRGUYRKSA-N
MW266.15 g/mol
LogP2.59
Rot. Bonds2

About methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate

methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 134906495) has the molecular formula C14H23BO4 and a molecular weight of 266.15 g/mol. Its IUPAC name is methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
PubChem CID134906495
Molecular FormulaC14H23BO4
Molecular Weight266.15 g/mol
Exact Mass266.17
IUPAC Namemethyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BO4/c1-13(2)14(3,4)19-15(18-13)11-9-7-6-8-10(11)12(16)17-5/h6-7,10-11H,8-9H2,1-5H3/t10-,11-/m0/s1
InChIKeyBTHUQIATODHZLU-QWRGUYRKSA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate (CID 134906495) is methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=CC[C@@H]1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is BTHUQIATODHZLU-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23BO4/c1-13(2)14(3,4)19-15(18-13)11-9-7-6-8-10(11)12(16)17-5/h6-7,10-11H,8-9H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate?
methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 266.15 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134906495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).