(5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one

C13H22O4 — CID 164683870

IUPAC(5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one
SMILESCC(C)(O)C[C@@H]1CC[C@]2(CCOC2=O)[C@@]1(C)O
InChIInChI=1S/C13H22O4/c1-11(2,15)8-9-4-5-13(12(9,3)16)6-7-17-10(13)14/h9,15-16H,4-8H2,1-3H3/t9-,12-,13+/m0/s1
InChIKeyIMYGZIGKTFQFQV-TVYUQYBPSA-N
MW242.31 g/mol
LogP1.24
Rot. Bonds2

About (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one

(5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one (PubChem CID 164683870) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one
PubChem CID164683870
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one
SMILESCC(C)(O)C[C@@H]1CC[C@]2(CCOC2=O)[C@@]1(C)O
InChIInChI=1S/C13H22O4/c1-11(2,15)8-9-4-5-13(12(9,3)16)6-7-17-10(13)14/h9,15-16H,4-8H2,1-3H3/t9-,12-,13+/m0/s1
InChIKeyIMYGZIGKTFQFQV-TVYUQYBPSA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one (CID 164683870) is (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one is CC(C)(O)C[C@@H]1CC[C@]2(CCOC2=O)[C@@]1(C)O.
What is the InChIKey of (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one?
The InChIKey is IMYGZIGKTFQFQV-TVYUQYBPSA-N. The full InChI is InChI=1S/C13H22O4/c1-11(2,15)8-9-4-5-13(12(9,3)16)6-7-17-10(13)14/h9,15-16H,4-8H2,1-3H3/t9-,12-,13+/m0/s1.
What are the key properties of (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one?
(5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one has a molecular weight of 242.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one is sourced from PubChem (CID 164683870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).