3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one

C10H14O4 — CID 155882898

IUPAC3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESCC1=CC(=O)OC12CC(O)C(C)(C)O2
InChIInChI=1S/C10H14O4/c1-6-4-8(12)13-10(6)5-7(11)9(2,3)14-10/h4,7,11H,5H2,1-3H3
InChIKeyQWFQIALGHNJOKS-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.75
Rot. Bonds

About 3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one

3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one (PubChem CID 155882898) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one.

Molecular Properties

Compound Name3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
PubChem CID155882898
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
SMILESCC1=CC(=O)OC12CC(O)C(C)(C)O2
InChIInChI=1S/C10H14O4/c1-6-4-8(12)13-10(6)5-7(11)9(2,3)14-10/h4,7,11H,5H2,1-3H3
InChIKeyQWFQIALGHNJOKS-UHFFFAOYSA-N
XLogP0.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
CID 10680117
4-(7-Hydroxy-2,2,7-trimethyltetrahydro[1,3]dioxolo[4,5-c]pyran-4-yl)-3-methylbut-2-enoic acid, methyl ester
CID 5363359
methyl (E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoate
CID 21679062
(2S)-2-(2,3-dihydroxy-3-methylbutyl)-3-methyl-2H-furan-5-one
CID 132555502
3-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one
CID 10727341
3-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one
CID 10921853
3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
CID 11298842
methyl (E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enoate
CID 13939299
ethyl (E,5R)-5-hydroxy-5-[(4R,5R)-2,2,4,5-tetramethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 101792491
methyl (E,4S)-5-[(4S,5R)-5-(2-hydroxyethyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-enoate
CID 102127024
(3S,5R)-3-hydroxy-2,2,8-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
CID 132555504
(3R,5R)-3-hydroxy-2,2,8-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one
CID 132555505

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The IUPAC name of 3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one (CID 155882898) is 3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one.
What is the SMILES notation for 3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The canonical SMILES for 3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one is CC1=CC(=O)OC12CC(O)C(C)(C)O2.
What is the InChIKey of 3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
The InChIKey is QWFQIALGHNJOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-4-8(12)13-10(6)5-7(11)9(2,3)14-10/h4,7,11H,5H2,1-3H3.
What are the key properties of 3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one?
3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one has a molecular weight of 198.22 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,9-trimethyl-1,6-dioxaspiro[4.4]non-8-en-7-one is sourced from PubChem (CID 155882898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).