1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid

C8H12O5 — CID 83817768

IUPAC1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(O)C1COCCC12OCCO2
InChIInChI=1S/C8H12O5/c9-7(10)6-5-11-2-1-8(6)12-3-4-13-8/h6H,1-5H2,(H,9,10)
InChIKeyKTOHGHQPYWGBNJ-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.15
Rot. Bonds1

About 1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid

1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid (PubChem CID 83817768) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid.

Molecular Properties

Compound Name1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid
PubChem CID83817768
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(O)C1COCCC12OCCO2
InChIInChI=1S/C8H12O5/c9-7(10)6-5-11-2-1-8(6)12-3-4-13-8/h6H,1-5H2,(H,9,10)
InChIKeyKTOHGHQPYWGBNJ-UHFFFAOYSA-N
XLogP-0.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-Dioxolan-2-yl)ethyl]propanedioic acid
CID 11344726
2-(2-Propan-2-yl-1,3-dioxolan-2-yl)acetic acid
CID 13085717
2-[2-(2-Methoxy-2-oxoethyl)-1,3-dioxolan-2-yl]acetic acid
CID 14156083
3-(2,2-Dimethyl-1,3-dioxan-5-yl)propanoic acid
CID 22915060
2-[2-(1-Oxopropan-2-yl)-1,3-dioxolan-2-yl]acetic acid
CID 57198910
2-(2-Ethyl-1,3-dioxolan-2-yl)propanoic acid
CID 66776255
2-(8-Ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)propanoic acid
CID 66776625
1,4,8-Trioxaspiro[4.5]decane-6-carboxylic acid,ethyl ester
CID 67077670
ethyl (2S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dihydroxy-2-methylpropanoate
CID 69524930
Methyl 1,4,8-trioxaspiro[4.5]decane-6-carboxylate
CID 135155244
(3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid
CID 138460753
3-Methyl-5-[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]oxan-2-one
CID 144216510

Frequently Asked Questions

What is the IUPAC name of 1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid?
The IUPAC name of 1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid (CID 83817768) is 1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid.
What is the SMILES notation for 1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid?
The canonical SMILES for 1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid is O=C(O)C1COCCC12OCCO2.
What is the InChIKey of 1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid?
The InChIKey is KTOHGHQPYWGBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c9-7(10)6-5-11-2-1-8(6)12-3-4-13-8/h6H,1-5H2,(H,9,10).
What are the key properties of 1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid?
1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8-trioxaspiro[4.5]decane-6-carboxylic acid is sourced from PubChem (CID 83817768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).