(2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile

C10H15NO3 — CID 101092825

IUPAC(2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile
SMILESN#C[C@H](O)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C10H15NO3/c11-6-8(12)9-7-13-10(14-9)4-2-1-3-5-10/h8-9,12H,1-5,7H2/t8-,9-/m0/s1
InChIKeyFZTOVSXPALHGNT-IUCAKERBSA-N
MW197.23 g/mol
LogP0.95
Rot. Bonds1

About (2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile

(2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile (PubChem CID 101092825) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name(2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile
PubChem CID101092825
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile
SMILESN#C[C@H](O)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C10H15NO3/c11-6-8(12)9-7-13-10(14-9)4-2-1-3-5-10/h8-9,12H,1-5,7H2/t8-,9-/m0/s1
InChIKeyFZTOVSXPALHGNT-IUCAKERBSA-N
XLogP0.95
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-iodoprop-2-en-1-ol
CID 23656042
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]pentan-1-ol
CID 10353745
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol
CID 100962398
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]heptan-1-ol
CID 100962399
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylethanol
CID 22856131
1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol
CID 102046626
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
CID 71732531
CID 59269723
CID 59269723
(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid
CID 139555972
2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile
CID 55270226
1,4-dioxaspiro[4.5]decan-3-yl-[2-[(E)-2-methoxyethenyl]-1,4-dioxaspiro[4.5]decan-3-yl]methanol
CID 71003153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile?
The IUPAC name of (2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile (CID 101092825) is (2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile.
What is the SMILES notation for (2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile?
The canonical SMILES for (2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile is N#C[C@H](O)[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile?
The InChIKey is FZTOVSXPALHGNT-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15NO3/c11-6-8(12)9-7-13-10(14-9)4-2-1-3-5-10/h8-9,12H,1-5,7H2/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile?
(2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile has a molecular weight of 197.23 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile is sourced from PubChem (CID 101092825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).