(1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol

C16H31BO3 — CID 154713227

IUPAC(1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol
SMILESCC(C)=CCC[C@@H](C)C[C@@H](O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H31BO3/c1-12(2)9-8-10-13(3)11-14(18)17-19-15(4,5)16(6,7)20-17/h9,13-14,18H,8,10-11H2,1-7H3/t13-,14-/m1/s1
InChIKeyVBVXHIAFZLXNSW-ZIAGYGMSSA-N
MW282.23 g/mol
LogP3.75
Rot. Bonds6

About (1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol

(1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol (PubChem CID 154713227) has the molecular formula C16H31BO3 and a molecular weight of 282.23 g/mol. Its IUPAC name is (1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol.

Molecular Properties

Compound Name(1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol
PubChem CID154713227
Molecular FormulaC16H31BO3
Molecular Weight282.23 g/mol
Exact Mass282.24
IUPAC Name(1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol
SMILESCC(C)=CCC[C@@H](C)C[C@@H](O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H31BO3/c1-12(2)9-8-10-13(3)11-14(18)17-19-15(4,5)16(6,7)20-17/h9,13-14,18H,8,10-11H2,1-7H3/t13-,14-/m1/s1
InChIKeyVBVXHIAFZLXNSW-ZIAGYGMSSA-N
XLogP3.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 53.75
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 (1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol?
The IUPAC name of (1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol (CID 154713227) is (1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol.
What is the SMILES notation for (1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol?
The canonical SMILES for (1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol is CC(C)=CCC[C@@H](C)C[C@@H](O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol?
The InChIKey is VBVXHIAFZLXNSW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H31BO3/c1-12(2)9-8-10-13(3)11-14(18)17-19-15(4,5)16(6,7)20-17/h9,13-14,18H,8,10-11H2,1-7H3/t13-,14-/m1/s1.
What are the key properties of (1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol?
(1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol has a molecular weight of 282.23 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3,7-dimethyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-6-en-1-ol is sourced from PubChem (CID 154713227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).