(3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid

C9H14O3S2 — CID 124857814

IUPAC(3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@]2(C1)SCCC[S@]2=O
InChIInChI=1S/C9H14O3S2/c10-8(11)7-2-3-9(6-7)13-4-1-5-14(9)12/h7H,1-6H2,(H,10,11)/t7-,9+,14-/m1/s1
InChIKeyHVLDNISSDAHJJI-UKXBGOPOSA-N
MW234.34 g/mol
LogP1.45
Rot. Bonds1

About (3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid

(3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid (PubChem CID 124857814) has the molecular formula C9H14O3S2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid
PubChem CID124857814
Molecular FormulaC9H14O3S2
Molecular Weight234.34 g/mol
Exact Mass234.04
IUPAC Name(3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@]2(C1)SCCC[S@]2=O
InChIInChI=1S/C9H14O3S2/c10-8(11)7-2-3-9(6-7)13-4-1-5-14(9)12/h7H,1-6H2,(H,10,11)/t7-,9+,14-/m1/s1
InChIKeyHVLDNISSDAHJJI-UKXBGOPOSA-N
XLogP1.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylic acid
CID 99996158
3,3-dihydroxycyclopentane-1-carboxylic acid
CID 67929383
spiro[4.5]decane-3-carboxylic acid
CID 13443385
(9S)-spiro[4.5]decane-9-carboxylic acid
CID 67991694
cis-(1S,3S)-1-(dimethylamino)cyclopentane-1,3-dicarboxylic acid
CID 71579136
4-amino-4-hydroxycyclohexane-1-carboxylic acid
CID 123288864
1-azaspiro[2.4]heptane-5-carboxylic acid
CID 87945137
2-tert-butyl-2-methyl-1,3-dithiane 1-oxide
CID 13072777
3-acetyl-3-methylcyclopentane-1-carboxylic acid
CID 89159175
cis-(1R,3R)-3-(dibromomethyl)-3-propan-2-ylcyclopentane-1-carboxylic acid
CID 124578346
cyclohexanecarboxylic acid;trihydrochloride
CID 67185988
[(1S,3S)-1,3-dicarboxycyclohexyl]azanium
CID 23238239

Frequently Asked Questions

What is the IUPAC name of (3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid (CID 124857814) is (3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC[C@]2(C1)SCCC[S@]2=O.
What is the InChIKey of (3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is HVLDNISSDAHJJI-UKXBGOPOSA-N. The full InChI is InChI=1S/C9H14O3S2/c10-8(11)7-2-3-9(6-7)13-4-1-5-14(9)12/h7H,1-6H2,(H,10,11)/t7-,9+,14-/m1/s1.
What are the key properties of (3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid?
(3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,10R)-10-oxo-6,10λ4-dithiaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 124857814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).