(3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol

C18H34O5 — CID 155439167

IUPAC(3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol
SMILESCCCCCCCCCCCC1OCC2(CO1)OC[C@@H](O)C2O
InChIInChI=1S/C18H34O5/c1-2-3-4-5-6-7-8-9-10-11-16-21-13-18(14-22-16)17(20)15(19)12-23-18/h15-17,19-20H,2-14H2,1H3/t15-,16?,17?,18?/m1/s1
InChIKeyYIHNWDXFIJJPJK-VGZZGSPPSA-N
MW330.47 g/mol
LogP2.77
Rot. Bonds10

About (3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol

(3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol (PubChem CID 155439167) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol.

Molecular Properties

Compound Name(3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol
PubChem CID155439167
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name(3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol
SMILESCCCCCCCCCCCC1OCC2(CO1)OC[C@@H](O)C2O
InChIInChI=1S/C18H34O5/c1-2-3-4-5-6-7-8-9-10-11-16-21-13-18(14-22-16)17(20)15(19)12-23-18/h15-17,19-20H,2-14H2,1H3/t15-,16?,17?,18?/m1/s1
InChIKeyYIHNWDXFIJJPJK-VGZZGSPPSA-N
XLogP2.77
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3477078
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2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-tetratetracontyloxirane
CID 102093754
2-hexadecyloxirane;tetradecane
CID 174899291
3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane
CID 15275207
(2R)-2-pentyloxirane
CID 11147691
(2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 102103524

Frequently Asked Questions

What is the IUPAC name of (3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol?
The IUPAC name of (3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol (CID 155439167) is (3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol.
What is the SMILES notation for (3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol?
The canonical SMILES for (3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol is CCCCCCCCCCCC1OCC2(CO1)OC[C@@H](O)C2O.
What is the InChIKey of (3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol?
The InChIKey is YIHNWDXFIJJPJK-VGZZGSPPSA-N. The full InChI is InChI=1S/C18H34O5/c1-2-3-4-5-6-7-8-9-10-11-16-21-13-18(14-22-16)17(20)15(19)12-23-18/h15-17,19-20H,2-14H2,1H3/t15-,16?,17?,18?/m1/s1.
What are the key properties of (3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol?
(3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol has a molecular weight of 330.47 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol is sourced from PubChem (CID 155439167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).