(1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one

C9H12O5 — CID 126723102

IUPAC(1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one
SMILESO=C1C[C@@H]2O[C@@H]3C[C@]2(C[C@@H](O)[C@H]3O)O1
InChIInChI=1S/C9H12O5/c10-4-2-9-3-5(8(4)12)13-6(9)1-7(11)14-9/h4-6,8,10,12H,1-3H2/t4-,5-,6+,8-,9+/m1/s1
InChIKeyKUXOIQRMTMTUSK-ITALHOGKSA-N
MW200.19 g/mol
LogP-1.04
Rot. Bonds

About (1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one

(1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one (PubChem CID 126723102) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one.

Molecular Properties

Compound Name(1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one
PubChem CID126723102
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one
SMILESO=C1C[C@@H]2O[C@@H]3C[C@]2(C[C@@H](O)[C@H]3O)O1
InChIInChI=1S/C9H12O5/c10-4-2-9-3-5(8(4)12)13-6(9)1-7(11)14-9/h4-6,8,10,12H,1-3H2/t4-,5-,6+,8-,9+/m1/s1
InChIKeyKUXOIQRMTMTUSK-ITALHOGKSA-N
XLogP-1.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one?
The IUPAC name of (1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one (CID 126723102) is (1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one.
What is the SMILES notation for (1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one?
The canonical SMILES for (1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one is O=C1C[C@@H]2O[C@@H]3C[C@]2(C[C@@H](O)[C@H]3O)O1.
What is the InChIKey of (1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one?
The InChIKey is KUXOIQRMTMTUSK-ITALHOGKSA-N. The full InChI is InChI=1S/C9H12O5/c10-4-2-9-3-5(8(4)12)13-6(9)1-7(11)14-9/h4-6,8,10,12H,1-3H2/t4-,5-,6+,8-,9+/m1/s1.
What are the key properties of (1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one?
(1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one has a molecular weight of 200.19 g/mol, XLogP of -1.04, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one is sourced from PubChem (CID 126723102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).