(1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol

C11H18O5 — CID 11107147

IUPAC(1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
SMILESCCCCC12OC3[C@H](O)[C@H](C[C@@H](O1)[C@H]3O)O2
InChIInChI=1S/C11H18O5/c1-2-3-4-11-14-6-5-7(15-11)9(13)10(16-11)8(6)12/h6-10,12-13H,2-5H2,1H3/t6-,7+,8-,9-,10?,11?/m1/s1
InChIKeyYDBBCZSNTDXIMQ-KGVHGQBYSA-N
MW230.26 g/mol
LogP0.14
Rot. Bonds3

About (1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol

(1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol (PubChem CID 11107147) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol.

Molecular Properties

Compound Name(1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
PubChem CID11107147
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
SMILESCCCCC12OC3[C@H](O)[C@H](C[C@@H](O1)[C@H]3O)O2
InChIInChI=1S/C11H18O5/c1-2-3-4-11-14-6-5-7(15-11)9(13)10(16-11)8(6)12/h6-10,12-13H,2-5H2,1H3/t6-,7+,8-,9-,10?,11?/m1/s1
InChIKeyYDBBCZSNTDXIMQ-KGVHGQBYSA-N
XLogP0.14
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol?
The IUPAC name of (1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol (CID 11107147) is (1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol.
What is the SMILES notation for (1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol?
The canonical SMILES for (1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol is CCCCC12OC3[C@H](O)[C@H](C[C@@H](O1)[C@H]3O)O2.
What is the InChIKey of (1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol?
The InChIKey is YDBBCZSNTDXIMQ-KGVHGQBYSA-N. The full InChI is InChI=1S/C11H18O5/c1-2-3-4-11-14-6-5-7(15-11)9(13)10(16-11)8(6)12/h6-10,12-13H,2-5H2,1H3/t6-,7+,8-,9-,10?,11?/m1/s1.
What are the key properties of (1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol?
(1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol has a molecular weight of 230.26 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol is sourced from PubChem (CID 11107147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).