(4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one

C12H20O2 — CID 11084782

IUPAC(4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one
SMILESC[C@H]1CC(=O)C[C@]12CC[C@@H](CCO)C2
InChIInChI=1S/C12H20O2/c1-9-6-11(14)8-12(9)4-2-10(7-12)3-5-13/h9-10,13H,2-8H2,1H3/t9-,10-,12+/m0/s1
InChIKeySLFLWVXBHNCJGN-JBLDHEPKSA-N
MW196.29 g/mol
LogP2.15
Rot. Bonds2

About (4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one

(4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one (PubChem CID 11084782) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one
PubChem CID11084782
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one
SMILESC[C@H]1CC(=O)C[C@]12CC[C@@H](CCO)C2
InChIInChI=1S/C12H20O2/c1-9-6-11(14)8-12(9)4-2-10(7-12)3-5-13/h9-10,13H,2-8H2,1H3/t9-,10-,12+/m0/s1
InChIKeySLFLWVXBHNCJGN-JBLDHEPKSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one?
The IUPAC name of (4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one (CID 11084782) is (4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one.
What is the SMILES notation for (4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one?
The canonical SMILES for (4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one is C[C@H]1CC(=O)C[C@]12CC[C@@H](CCO)C2.
What is the InChIKey of (4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one?
The InChIKey is SLFLWVXBHNCJGN-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-6-11(14)8-12(9)4-2-10(7-12)3-5-13/h9-10,13H,2-8H2,1H3/t9-,10-,12+/m0/s1.
What are the key properties of (4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one?
(4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8R)-8-(2-hydroxyethyl)-4-methylspiro[4.4]nonan-2-one is sourced from PubChem (CID 11084782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).