(6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one

C10H16O4 — CID 10750526

IUPAC(6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one
SMILESO=C1CCC2(O1)[C@H](CO)CC[C@@H]2CO
InChIInChI=1S/C10H16O4/c11-5-7-1-2-8(6-12)10(7)4-3-9(13)14-10/h7-8,11-12H,1-6H2/t7-,8+,10?
InChIKeyNVRLUMMQBCWNQP-JWHQNHQBSA-N
MW200.23 g/mol
LogP0.07
Rot. Bonds2

About (6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one

(6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one (PubChem CID 10750526) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one
PubChem CID10750526
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one
SMILESO=C1CCC2(O1)[C@H](CO)CC[C@@H]2CO
InChIInChI=1S/C10H16O4/c11-5-7-1-2-8(6-12)10(7)4-3-9(13)14-10/h7-8,11-12H,1-6H2/t7-,8+,10?
InChIKeyNVRLUMMQBCWNQP-JWHQNHQBSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one
CID 164683870
3-[1-(2,4-Diethylcyclopentyl)-1-hydroxyethyl]oxolan-2-one
CID 20608169
1-Oxaspiro[4.4]nonane-9-carboxylic acid
CID 89782589
tert-butyl (1R,2S,4R)-2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate;methanol
CID 144196652
(2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one
CID 159666975
Ethyl 2-oxo-1-oxaspiro[4.4]nonane-9-carboxylate
CID 163766524
5-[2-[(1R,2S,3R,5R)-5-hydroxy-3-methoxy-2-(methoxymethyl)cyclopentyl]ethyl]oxolan-2-one
CID 173525152
(5R,6S,9S)-9-(2-hydroxypropan-2-yl)-6-methyl-1-oxaspiro[4.4]nonan-2-one
CID 10013418
[(6S,9R)-9-(acetyloxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-6-yl]methyl acetate
CID 10541020
(5R,6R,9S)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one
CID 10567292
[(5S,6S,9R)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate
CID 10705320
[(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate
CID 10752658

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one (CID 10750526) is (6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one is O=C1CCC2(O1)[C@H](CO)CC[C@@H]2CO.
What is the InChIKey of (6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is NVRLUMMQBCWNQP-JWHQNHQBSA-N. The full InChI is InChI=1S/C10H16O4/c11-5-7-1-2-8(6-12)10(7)4-3-9(13)14-10/h7-8,11-12H,1-6H2/t7-,8+,10?.
What are the key properties of (6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one?
(6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 200.23 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6,9-bis(hydroxymethyl)-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 10750526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).