(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid

C12H17N3O5 — CID 102509540

IUPAC(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](C(=O)O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C12H17N3O5/c13-15-14-6-7-8-9(10(18-7)11(16)17)20-12(19-8)4-2-1-3-5-12/h7-10H,1-6H2,(H,16,17)/t7-,8-,9-,10-/m1/s1
InChIKeyYIIVENCRHXPLMQ-ZYUZMQFOSA-N
MW283.28 g/mol
LogP1.59
Rot. Bonds3

About (3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid

(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid (PubChem CID 102509540) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid
PubChem CID102509540
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](C(=O)O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C12H17N3O5/c13-15-14-6-7-8-9(10(18-7)11(16)17)20-12(19-8)4-2-1-3-5-12/h7-10H,1-6H2,(H,16,17)/t7-,8-,9-,10-/m1/s1
InChIKeyYIIVENCRHXPLMQ-ZYUZMQFOSA-N
XLogP1.59
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid?
The IUPAC name of (3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid (CID 102509540) is (3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid.
What is the SMILES notation for (3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid?
The canonical SMILES for (3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid is [N-]=[N+]=NC[C@H]1O[C@@H](C(=O)O)[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of (3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid?
The InChIKey is YIIVENCRHXPLMQ-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H17N3O5/c13-15-14-6-7-8-9(10(18-7)11(16)17)20-12(19-8)4-2-1-3-5-12/h7-10H,1-6H2,(H,16,17)/t7-,8-,9-,10-/m1/s1.
What are the key properties of (3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid?
(3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-6-(azidomethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-carboxylic acid is sourced from PubChem (CID 102509540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).