(4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol

C9H14O4 — CID 5315925

IUPAC(4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
SMILESOC1C[C@@H]2CCOC3OC[C@@]1(O)[C@@H]32
InChIInChI=1S/C9H14O4/c10-6-3-5-1-2-12-8-7(5)9(6,11)4-13-8/h5-8,10-11H,1-4H2/t5-,6?,7+,8?,9-/m0/s1
InChIKeyJEOPUSJCPYFSMM-IOXKEGPVSA-N
MW186.21 g/mol
LogP-0.51
Rot. Bonds

About (4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol

(4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol (PubChem CID 5315925) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol.

Molecular Properties

Compound Name(4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
PubChem CID5315925
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol
SMILESOC1C[C@@H]2CCOC3OC[C@@]1(O)[C@@H]32
InChIInChI=1S/C9H14O4/c10-6-3-5-1-2-12-8-7(5)9(6,11)4-13-8/h5-8,10-11H,1-4H2/t5-,6?,7+,8?,9-/m0/s1
InChIKeyJEOPUSJCPYFSMM-IOXKEGPVSA-N
XLogP-0.51
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 ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol?
The IUPAC name of (4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol (CID 5315925) is (4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol.
What is the SMILES notation for (4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol?
The canonical SMILES for (4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol is OC1C[C@@H]2CCOC3OC[C@@]1(O)[C@@H]32.
What is the InChIKey of (4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol?
The InChIKey is JEOPUSJCPYFSMM-IOXKEGPVSA-N. The full InChI is InChI=1S/C9H14O4/c10-6-3-5-1-2-12-8-7(5)9(6,11)4-13-8/h5-8,10-11H,1-4H2/t5-,6?,7+,8?,9-/m0/s1.
What are the key properties of (4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol?
(4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol has a molecular weight of 186.21 g/mol, XLogP of -0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5-diol is sourced from PubChem (CID 5315925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).