(5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid

C12H20O3S — CID 147480393

IUPAC(5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid
SMILESCC1SCO[C@@]12CCC(C(=O)O)C(C)(C)C2
InChIInChI=1S/C12H20O3S/c1-8-12(15-7-16-8)5-4-9(10(13)14)11(2,3)6-12/h8-9H,4-7H2,1-3H3,(H,13,14)/t8?,9?,12-/m1/s1
InChIKeyFDNGZCHCQIFPJR-SHVIVCPWSA-N
MW244.36 g/mol
LogP2.75
Rot. Bonds1

About (5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid

(5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid (PubChem CID 147480393) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is (5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid
PubChem CID147480393
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name(5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid
SMILESCC1SCO[C@@]12CCC(C(=O)O)C(C)(C)C2
InChIInChI=1S/C12H20O3S/c1-8-12(15-7-16-8)5-4-9(10(13)14)11(2,3)6-12/h8-9H,4-7H2,1-3H3,(H,13,14)/t8?,9?,12-/m1/s1
InChIKeyFDNGZCHCQIFPJR-SHVIVCPWSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,4R)-4-amino-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid;ethane
CID 144739628
trans-(1S,4S)-4-ethyl-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 126657384
cis-(1S,4S)-4-hydroxy-2,2-dimethyl-4-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 118334230
(3R)-2,2-dimethyloxolane-3-carboxylic acid
CID 124539892
2,2-dimethyloxolane-3-carboxylic acid
CID 21133941
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
3-hydroxy-2,2-dimethyl-3-propan-2-ylcyclopentane-1-carboxylic acid
CID 118103364
cis-(1S,4S)-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 118343603
benzene;2,2-dimethylcyclopropane-1-carboxylic acid
CID 144977859
4,4-dimethyloxane-3-carboxylic acid
CID 83669967
cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid
CID 123838414
2,2,4,4-tetramethylcyclohexane-1-carbonyl chloride
CID 169447512

Frequently Asked Questions

What is the IUPAC name of (5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid (CID 147480393) is (5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid is CC1SCO[C@@]12CCC(C(=O)O)C(C)(C)C2.
What is the InChIKey of (5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is FDNGZCHCQIFPJR-SHVIVCPWSA-N. The full InChI is InChI=1S/C12H20O3S/c1-8-12(15-7-16-8)5-4-9(10(13)14)11(2,3)6-12/h8-9H,4-7H2,1-3H3,(H,13,14)/t8?,9?,12-/m1/s1.
What are the key properties of (5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid?
(5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 244.36 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4,7,7-trimethyl-1-oxa-3-thiaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 147480393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).