(1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one

C10H14O5 — CID 10176735

IUPAC(1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
SMILESCC1(C)O[C@H]2[C@H]3C[C@@](O)(C[C@H]2O1)C(=O)O3
InChIInChI=1S/C10H14O5/c1-9(2)14-6-4-10(12)3-5(7(6)15-9)13-8(10)11/h5-7,12H,3-4H2,1-2H3/t5-,6-,7+,10-/m1/s1
InChIKeyYRUDAAXXYUYEQL-QGOVLLJGSA-N
MW214.22 g/mol
LogP-0.04
Rot. Bonds

About (1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one

(1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one (PubChem CID 10176735) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one.

Molecular Properties

Compound Name(1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
PubChem CID10176735
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
SMILESCC1(C)O[C@H]2[C@H]3C[C@@](O)(C[C@H]2O1)C(=O)O3
InChIInChI=1S/C10H14O5/c1-9(2)14-6-4-10(12)3-5(7(6)15-9)13-8(10)11/h5-7,12H,3-4H2,1-2H3/t5-,6-,7+,10-/m1/s1
InChIKeyYRUDAAXXYUYEQL-QGOVLLJGSA-N
XLogP-0.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The IUPAC name of (1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one (CID 10176735) is (1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one.
What is the SMILES notation for (1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The canonical SMILES for (1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one is CC1(C)O[C@H]2[C@H]3C[C@@](O)(C[C@H]2O1)C(=O)O3.
What is the InChIKey of (1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The InChIKey is YRUDAAXXYUYEQL-QGOVLLJGSA-N. The full InChI is InChI=1S/C10H14O5/c1-9(2)14-6-4-10(12)3-5(7(6)15-9)13-8(10)11/h5-7,12H,3-4H2,1-2H3/t5-,6-,7+,10-/m1/s1.
What are the key properties of (1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
(1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one has a molecular weight of 214.22 g/mol, XLogP of -0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S)-8-hydroxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one is sourced from PubChem (CID 10176735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).