(1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol

C9H14O4 — CID 158837206

IUPAC(1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
SMILESOC1OC[C@@]23CCC[C@]12COC3O
InChIInChI=1S/C9H14O4/c10-6-8-2-1-3-9(8,5-13-6)7(11)12-4-8/h6-7,10-11H,1-5H2/t6?,7?,8-,9+
InChIKeySISRRXBMBANKSC-WZENYGAOSA-N
MW186.21 g/mol
LogP-0.16
Rot. Bonds

About (1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol

(1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol (PubChem CID 158837206) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol.

Molecular Properties

Compound Name(1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
PubChem CID158837206
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol
SMILESOC1OC[C@@]23CCC[C@]12COC3O
InChIInChI=1S/C9H14O4/c10-6-8-2-1-3-9(8,5-13-6)7(11)12-4-8/h6-7,10-11H,1-5H2/t6?,7?,8-,9+
InChIKeySISRRXBMBANKSC-WZENYGAOSA-N
XLogP-0.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol?
The IUPAC name of (1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol (CID 158837206) is (1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol.
What is the SMILES notation for (1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol?
The canonical SMILES for (1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol is OC1OC[C@@]23CCC[C@]12COC3O.
What is the InChIKey of (1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol?
The InChIKey is SISRRXBMBANKSC-WZENYGAOSA-N. The full InChI is InChI=1S/C9H14O4/c10-6-8-2-1-3-9(8,5-13-6)7(11)12-4-8/h6-7,10-11H,1-5H2/t6?,7?,8-,9+.
What are the key properties of (1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol?
(1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol has a molecular weight of 186.21 g/mol, XLogP of -0.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,7-dioxatricyclo[3.3.3.01,5]undecane-2,6-diol is sourced from PubChem (CID 158837206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).