(2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane

C10H17N3O2 — CID 125450249

IUPAC(2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane
SMILESC[C@@H]1OC[C@]2(CC[C@@H](CN=[N+]=[N-])O2)[C@H]1C
InChIInChI=1S/C10H17N3O2/c1-7-8(2)14-6-10(7)4-3-9(15-10)5-12-13-11/h7-9H,3-6H2,1-2H3/t7-,8-,9-,10+/m0/s1
InChIKeySGFONIOHOHPZBF-AATLWQCWSA-N
MW211.26 g/mol
LogP2.27
Rot. Bonds2

About (2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane

(2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane (PubChem CID 125450249) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is (2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name(2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane
PubChem CID125450249
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name(2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane
SMILESC[C@@H]1OC[C@]2(CC[C@@H](CN=[N+]=[N-])O2)[C@H]1C
InChIInChI=1S/C10H17N3O2/c1-7-8(2)14-6-10(7)4-3-9(15-10)5-12-13-11/h7-9H,3-6H2,1-2H3/t7-,8-,9-,10+/m0/s1
InChIKeySGFONIOHOHPZBF-AATLWQCWSA-N
XLogP2.27
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane
CID 125450213
2-(azidomethyl)-1-oxaspiro[4.4]nonane
CID 102899110
2-(azidomethyl)-7-methyl-1-oxaspiro[4.5]decane
CID 165438047
2-(azidomethyl)-8,8-dimethyl-1,7-dioxaspiro[4.4]nonane
CID 165438045
(2S,4S)-2-(azidomethyl)-4-cyclopropyloxolane
CID 125457051
(2R,4S)-2-(azidomethyl)-4-cyclopropyloxolane
CID 125457049
(2R,4R)-2-(azidomethyl)-4-cyclopropyloxolane
CID 125457050
(3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane
CID 125457120
2-(azidomethyl)-2,3-dimethyloxirane
CID 118438961
3-(azidomethyl)-2,2-dimethyloxirane
CID 45120427
(3S,8aS)-3-(azidomethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 141182899
(3R,4S,6S)-6-(azidomethyl)-N,N,2,3-tetramethyloxan-4-amine
CID 134310466

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane?
The IUPAC name of (2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane (CID 125450249) is (2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane.
What is the SMILES notation for (2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane?
The canonical SMILES for (2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane is C[C@@H]1OC[C@]2(CC[C@@H](CN=[N+]=[N-])O2)[C@H]1C.
What is the InChIKey of (2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane?
The InChIKey is SGFONIOHOHPZBF-AATLWQCWSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-7-8(2)14-6-10(7)4-3-9(15-10)5-12-13-11/h7-9H,3-6H2,1-2H3/t7-,8-,9-,10+/m0/s1.
What are the key properties of (2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane?
(2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane has a molecular weight of 211.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane is sourced from PubChem (CID 125450249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).