methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate

C22H31BO5 — CID 149343734

IUPACmethyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CCc2cc(/C=C(\C)B3OC(C)(C)C(C)(C)O3)ccc2O1
InChIInChI=1S/C22H31BO5/c1-15(23-27-21(2,3)22(4,5)28-23)13-16-7-11-19-17(14-16)8-9-18(26-19)10-12-20(24)25-6/h7,11,13-14,18H,8-10,12H2,1-6H3/b15-13+/t18-/m1/s1
InChIKeyYERDEMVMFBFFIJ-FDPSAONLSA-N
MW386.30 g/mol
LogP4.37
Rot. Bonds5

About methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate

methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate (PubChem CID 149343734) has the molecular formula C22H31BO5 and a molecular weight of 386.30 g/mol. Its IUPAC name is methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
PubChem CID149343734
Molecular FormulaC22H31BO5
Molecular Weight386.30 g/mol
Exact Mass386.23
IUPAC Namemethyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CCc2cc(/C=C(\C)B3OC(C)(C)C(C)(C)O3)ccc2O1
InChIInChI=1S/C22H31BO5/c1-15(23-27-21(2,3)22(4,5)28-23)13-16-7-11-19-17(14-16)8-9-18(26-19)10-12-20(24)25-6/h7,11,13-14,18H,8-10,12H2,1-6H3/b15-13+/t18-/m1/s1
InChIKeyYERDEMVMFBFFIJ-FDPSAONLSA-N
XLogP4.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate (CID 149343734) is methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate is COC(=O)CC[C@H]1CCc2cc(/C=C(\C)B3OC(C)(C)C(C)(C)O3)ccc2O1.
What is the InChIKey of methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The InChIKey is YERDEMVMFBFFIJ-FDPSAONLSA-N. The full InChI is InChI=1S/C22H31BO5/c1-15(23-27-21(2,3)22(4,5)28-23)13-16-7-11-19-17(14-16)8-9-18(26-19)10-12-20(24)25-6/h7,11,13-14,18H,8-10,12H2,1-6H3/b15-13+/t18-/m1/s1.
What are the key properties of methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate has a molecular weight of 386.30 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-6-[(Z)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]propanoate is sourced from PubChem (CID 149343734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).