(1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one

C12H18O3 — CID 10656064

IUPAC(1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one
SMILESC[C@H]1CC[C@@H](O)[C@]23CC[C@H](C(=O)O2)[C@]13C
InChIInChI=1S/C12H18O3/c1-7-3-4-9(13)12-6-5-8(10(14)15-12)11(7,12)2/h7-9,13H,3-6H2,1-2H3/t7-,8+,9+,11-,12-/m0/s1
InChIKeyINZNWRIFLOKNQB-MZQLCRGXSA-N
MW210.27 g/mol
LogP1.49
Rot. Bonds

About (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one

(1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one (PubChem CID 10656064) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one.

Molecular Properties

Compound Name(1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one
PubChem CID10656064
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one
SMILESC[C@H]1CC[C@@H](O)[C@]23CC[C@H](C(=O)O2)[C@]13C
InChIInChI=1S/C12H18O3/c1-7-3-4-9(13)12-6-5-8(10(14)15-12)11(7,12)2/h7-9,13H,3-6H2,1-2H3/t7-,8+,9+,11-,12-/m0/s1
InChIKeyINZNWRIFLOKNQB-MZQLCRGXSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one?
The IUPAC name of (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one (CID 10656064) is (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one.
What is the SMILES notation for (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one?
The canonical SMILES for (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one is C[C@H]1CC[C@@H](O)[C@]23CC[C@H](C(=O)O2)[C@]13C.
What is the InChIKey of (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one?
The InChIKey is INZNWRIFLOKNQB-MZQLCRGXSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-3-4-9(13)12-6-5-8(10(14)15-12)11(7,12)2/h7-9,13H,3-6H2,1-2H3/t7-,8+,9+,11-,12-/m0/s1.
What are the key properties of (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one?
(1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one has a molecular weight of 210.27 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,7S)-2-hydroxy-5,6-dimethyl-9-oxatricyclo[5.2.2.01,6]undecan-8-one is sourced from PubChem (CID 10656064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).