(2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid

C23H25N3O6 — CID 101088344

IUPAC(2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid
SMILES[N-]=[N+]=NCC1C[C@@]2(CO1)O[C@H](C(=O)O)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C23H25N3O6/c24-26-25-12-18-11-23(15-31-18)21(30-14-17-9-5-2-6-10-17)19(20(32-23)22(27)28)29-13-16-7-3-1-4-8-16/h1-10,18-21H,11-15H2,(H,27,28)/t18?,19-,20+,21+,23+/m1/s1
InChIKeyQWOBTJPTEPEGTJ-MPWPAPJSSA-N
MW439.47 g/mol
LogP3.48
Rot. Bonds9

About (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid

(2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid (PubChem CID 101088344) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid
PubChem CID101088344
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name(2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid
SMILES[N-]=[N+]=NCC1C[C@@]2(CO1)O[C@H](C(=O)O)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C23H25N3O6/c24-26-25-12-18-11-23(15-31-18)21(30-14-17-9-5-2-6-10-17)19(20(32-23)22(27)28)29-13-16-7-3-1-4-8-16/h1-10,18-21H,11-15H2,(H,27,28)/t18?,19-,20+,21+,23+/m1/s1
InChIKeyQWOBTJPTEPEGTJ-MPWPAPJSSA-N
XLogP3.48
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.48
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'}

Analyze (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane
CID 101198122
(2R,3R,4S,5R,6R)-6-[[[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carbonyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 102356536
(2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane
CID 101198132
2-(azidomethyl)-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 3702907
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 16748968
2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767
(2R,3S,4S,5R)-3,6-dihydroxy-5-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 68806241
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
CID 167710925
methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128
5-acetamido-4,6-dihydroxy-3-phenylmethoxyoxane-2-carboxylic acid
CID 162992516

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid (CID 101088344) is (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid is [N-]=[N+]=NCC1C[C@@]2(CO1)O[C@H](C(=O)O)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid?
The InChIKey is QWOBTJPTEPEGTJ-MPWPAPJSSA-N. The full InChI is InChI=1S/C23H25N3O6/c24-26-25-12-18-11-23(15-31-18)21(30-14-17-9-5-2-6-10-17)19(20(32-23)22(27)28)29-13-16-7-3-1-4-8-16/h1-10,18-21H,11-15H2,(H,27,28)/t18?,19-,20+,21+,23+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid?
(2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-1,7-dioxaspiro[4.4]nonane-2-carboxylic acid is sourced from PubChem (CID 101088344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).