(3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one

C12H17N3O5 — CID 102509538

IUPAC(3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
SMILES[N-]=[N+]=NC[C@H]1OC(=O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C12H17N3O5/c13-15-14-6-7-9-10(8(16)11(17)18-7)20-12(19-9)4-2-1-3-5-12/h7-10,16H,1-6H2/t7-,8+,9-,10+/m1/s1
InChIKeyRJYASWMHTSTCBQ-RGOKHQFPSA-N
MW283.28 g/mol
LogP1.03
Rot. Bonds2

About (3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one

(3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one (PubChem CID 102509538) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
PubChem CID102509538
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
SMILES[N-]=[N+]=NC[C@H]1OC(=O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C12H17N3O5/c13-15-14-6-7-9-10(8(16)11(17)18-7)20-12(19-9)4-2-1-3-5-12/h7-10,16H,1-6H2/t7-,8+,9-,10+/m1/s1
InChIKeyRJYASWMHTSTCBQ-RGOKHQFPSA-N
XLogP1.03
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
The IUPAC name of (3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one (CID 102509538) is (3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one.
What is the SMILES notation for (3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
The canonical SMILES for (3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one is [N-]=[N+]=NC[C@H]1OC(=O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of (3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
The InChIKey is RJYASWMHTSTCBQ-RGOKHQFPSA-N. The full InChI is InChI=1S/C12H17N3O5/c13-15-14-6-7-9-10(8(16)11(17)18-7)20-12(19-9)4-2-1-3-5-12/h7-10,16H,1-6H2/t7-,8+,9-,10+/m1/s1.
What are the key properties of (3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
(3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one has a molecular weight of 283.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-4-(azidomethyl)-7-hydroxyspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one is sourced from PubChem (CID 102509538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).