(6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine

C16H23BO3 — CID 11687690

IUPAC(6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine
SMILESC=C[C@@H]1CC(=C)C[C@H](C/C=C/[C@@H]2CC(C)=CB(O)O2)O1
InChIInChI=1S/C16H23BO3/c1-4-14-8-12(2)9-15(19-14)6-5-7-16-10-13(3)11-17(18)20-16/h4-5,7,11,14-16,18H,1-2,6,8-10H2,3H3/b7-5+/t14-,15+,16-/m1/s1
InChIKeySGCNRQNLQHHYDE-LHZLUDBRSA-N
MW274.17 g/mol
LogP2.98
Rot. Bonds4

About (6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine

(6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine (PubChem CID 11687690) has the molecular formula C16H23BO3 and a molecular weight of 274.17 g/mol. Its IUPAC name is (6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine.

Molecular Properties

Compound Name(6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine
PubChem CID11687690
Molecular FormulaC16H23BO3
Molecular Weight274.17 g/mol
Exact Mass274.17
IUPAC Name(6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine
SMILESC=C[C@@H]1CC(=C)C[C@H](C/C=C/[C@@H]2CC(C)=CB(O)O2)O1
InChIInChI=1S/C16H23BO3/c1-4-14-8-12(2)9-15(19-14)6-5-7-16-10-13(3)11-17(18)20-16/h4-5,7,11,14-16,18H,1-2,6,8-10H2,3H3/b7-5+/t14-,15+,16-/m1/s1
InChIKeySGCNRQNLQHHYDE-LHZLUDBRSA-N
XLogP2.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine?
The IUPAC name of (6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine (CID 11687690) is (6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine.
What is the SMILES notation for (6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine?
The canonical SMILES for (6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine is C=C[C@@H]1CC(=C)C[C@H](C/C=C/[C@@H]2CC(C)=CB(O)O2)O1.
What is the InChIKey of (6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine?
The InChIKey is SGCNRQNLQHHYDE-LHZLUDBRSA-N. The full InChI is InChI=1S/C16H23BO3/c1-4-14-8-12(2)9-15(19-14)6-5-7-16-10-13(3)11-17(18)20-16/h4-5,7,11,14-16,18H,1-2,6,8-10H2,3H3/b7-5+/t14-,15+,16-/m1/s1.
What are the key properties of (6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine?
(6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine has a molecular weight of 274.17 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(E)-3-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]prop-1-enyl]-2-hydroxy-4-methyl-5,6-dihydrooxaborinine is sourced from PubChem (CID 11687690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).