ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane

C18H27BO7 — CID 123228834

IUPACethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane
SMILESCC1CCCO1.CCOC(=O)CC1OB(O)c2cc(O)cc(COC)c21
InChIInChI=1S/C13H17BO6.C5H10O/c1-3-19-12(16)6-11-13-8(7-18-2)4-9(15)5-10(13)14(17)20-11;1-5-3-2-4-6-5/h4-5,11,15,17H,3,6-7H2,1-2H3;5H,2-4H2,1H3
InChIKeyXSTSMVSKSOMFMU-UHFFFAOYSA-N
MW366.22 g/mol
LogP1.44
Rot. Bonds5

About ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane

ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane (PubChem CID 123228834) has the molecular formula C18H27BO7 and a molecular weight of 366.22 g/mol. Its IUPAC name is ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane.

Molecular Properties

Compound Nameethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane
PubChem CID123228834
Molecular FormulaC18H27BO7
Molecular Weight366.22 g/mol
Exact Mass366.18
IUPAC Nameethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane
SMILESCC1CCCO1.CCOC(=O)CC1OB(O)c2cc(O)cc(COC)c21
InChIInChI=1S/C13H17BO6.C5H10O/c1-3-19-12(16)6-11-13-8(7-18-2)4-9(15)5-10(13)14(17)20-11;1-5-3-2-4-6-5/h4-5,11,15,17H,3,6-7H2,1-2H3;5H,2-4H2,1H3
InChIKeyXSTSMVSKSOMFMU-UHFFFAOYSA-N
XLogP1.44
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane?
The IUPAC name of ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane (CID 123228834) is ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane.
What is the SMILES notation for ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane?
The canonical SMILES for ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane is CC1CCCO1.CCOC(=O)CC1OB(O)c2cc(O)cc(COC)c21.
What is the InChIKey of ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane?
The InChIKey is XSTSMVSKSOMFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BO6.C5H10O/c1-3-19-12(16)6-11-13-8(7-18-2)4-9(15)5-10(13)14(17)20-11;1-5-3-2-4-6-5/h4-5,11,15,17H,3,6-7H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane?
ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane has a molecular weight of 366.22 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,6-dihydroxy-4-(methoxymethyl)-3H-2,1-benzoxaborol-3-yl]acetate;2-methyloxolane is sourced from PubChem (CID 123228834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).