(1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one

C15H19N3O3 — CID 118440117

IUPAC(1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C2C(=C[C@@](C)(CN=[N+]=[N-])[C@@H]2O)C(=O)[C@](C)(O)C12CC2
InChIInChI=1S/C15H19N3O3/c1-8-10-9(6-13(2,12(10)20)7-17-18-16)11(19)14(3,21)15(8)4-5-15/h6,12,20-21H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyNBBUMYUCCXGNBY-RDBSUJKOSA-N
MW289.34 g/mol
LogP2.03
Rot. Bonds2

About (1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one

(1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one (PubChem CID 118440117) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is (1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name(1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one
PubChem CID118440117
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name(1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C2C(=C[C@@](C)(CN=[N+]=[N-])[C@@H]2O)C(=O)[C@](C)(O)C12CC2
InChIInChI=1S/C15H19N3O3/c1-8-10-9(6-13(2,12(10)20)7-17-18-16)11(19)14(3,21)15(8)4-5-15/h6,12,20-21H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1
InChIKeyNBBUMYUCCXGNBY-RDBSUJKOSA-N
XLogP2.03
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one?
The IUPAC name of (1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one (CID 118440117) is (1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one.
What is the SMILES notation for (1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one?
The canonical SMILES for (1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one is CC1=C2C(=C[C@@](C)(CN=[N+]=[N-])[C@@H]2O)C(=O)[C@](C)(O)C12CC2.
What is the InChIKey of (1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one?
The InChIKey is NBBUMYUCCXGNBY-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-8-10-9(6-13(2,12(10)20)7-17-18-16)11(19)14(3,21)15(8)4-5-15/h6,12,20-21H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1.
What are the key properties of (1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one?
(1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one has a molecular weight of 289.34 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-(azidomethyl)-1,5-dihydroxy-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 118440117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).