ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate

C14H23BO4 — CID 134855285

IUPACethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate
SMILESC=CCB1O[C@@H](CC(=O)OCC)[C@H](C)[C@H](C(=C)C)O1
InChIInChI=1S/C14H23BO4/c1-6-8-15-18-12(9-13(16)17-7-2)11(5)14(19-15)10(3)4/h6,11-12,14H,1,3,7-9H2,2,4-5H3/t11-,12-,14-/m0/s1
InChIKeyIZOOZGIVZPWEAF-OBJOEFQTSA-N
MW266.15 g/mol
LogP2.61
Rot. Bonds6

About ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate

ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate (PubChem CID 134855285) has the molecular formula C14H23BO4 and a molecular weight of 266.15 g/mol. Its IUPAC name is ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate
PubChem CID134855285
Molecular FormulaC14H23BO4
Molecular Weight266.15 g/mol
Exact Mass266.17
IUPAC Nameethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate
SMILESC=CCB1O[C@@H](CC(=O)OCC)[C@H](C)[C@H](C(=C)C)O1
InChIInChI=1S/C14H23BO4/c1-6-8-15-18-12(9-13(16)17-7-2)11(5)14(19-15)10(3)4/h6,11-12,14H,1,3,7-9H2,2,4-5H3/t11-,12-,14-/m0/s1
InChIKeyIZOOZGIVZPWEAF-OBJOEFQTSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.15
LogP ≤ 52.61
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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Related Compounds

methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate
CID 11085105
methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
CID 11162332
methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate
CID 23255205
ethyl (4R,6S)-2-oxo-4-prop-1-en-2-yl-6-prop-2-enyloxane-3-carboxylate
CID 49831633
ethyl (2R,3S,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
CID 57338472
ethyl (2R,3R,5S,6S)-2-methyl-5-prop-1-en-2-yl-6-propyloxane-3-carboxylate
CID 57338562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate (CID 134855285) is ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate is C=CCB1O[C@@H](CC(=O)OCC)[C@H](C)[C@H](C(=C)C)O1.
What is the InChIKey of ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate?
The InChIKey is IZOOZGIVZPWEAF-OBJOEFQTSA-N. The full InChI is InChI=1S/C14H23BO4/c1-6-8-15-18-12(9-13(16)17-7-2)11(5)14(19-15)10(3)4/h6,11-12,14H,1,3,7-9H2,2,4-5H3/t11-,12-,14-/m0/s1.
What are the key properties of ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate?
ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate has a molecular weight of 266.15 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate is sourced from PubChem (CID 134855285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).