(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C14H21BO3 — CID 134903596

IUPAC(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESCC1(C)OB([C@@H]2C3C=CC(C3)[C@H]2C=O)OC1(C)C
InChIInChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)12-10-6-5-9(7-10)11(12)8-16/h5-6,8-12H,7H2,1-4H3/t9?,10?,11-,12-/m1/s1
InChIKeyRKLSOIHMXQSPHE-KIDURHIOSA-N
MW248.13 g/mol
LogP2.47
Rot. Bonds2

About (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde

(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 134903596) has the molecular formula C14H21BO3 and a molecular weight of 248.13 g/mol. Its IUPAC name is (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID134903596
Molecular FormulaC14H21BO3
Molecular Weight248.13 g/mol
Exact Mass248.16
IUPAC Name(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESCC1(C)OB([C@@H]2C3C=CC(C3)[C@H]2C=O)OC1(C)C
InChIInChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)12-10-6-5-9(7-10)11(12)8-16/h5-6,8-12H,7H2,1-4H3/t9?,10?,11-,12-/m1/s1
InChIKeyRKLSOIHMXQSPHE-KIDURHIOSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbaldehyde
CID 152840581
(2S,3R)-3-ethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 130985593
5-methoxy-2,2-dimethyl-8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-benzodioxin-4-one
CID 140830422
3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22620607
methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
(1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 102321834
(3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid
CID 123608731
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 72796024
(1S,2R,3R,4R)-3-(4-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 102575898
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid
CID 169150951
5,6-bis(ethenyl)bicyclo[2.2.1]hept-2-ene
CID 23119553
2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67413514

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 134903596) is (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde is CC1(C)OB([C@@H]2C3C=CC(C3)[C@H]2C=O)OC1(C)C.
What is the InChIKey of (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is RKLSOIHMXQSPHE-KIDURHIOSA-N. The full InChI is InChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)12-10-6-5-9(7-10)11(12)8-16/h5-6,8-12H,7H2,1-4H3/t9?,10?,11-,12-/m1/s1.
What are the key properties of (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 248.13 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 134903596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).