(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane

C19H27N3O4S — CID 11654060

IUPAC(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane
SMILESC=CCCCO[C@H]1[C@H](OC)[C@@H](OC)[C@H](Sc2ccccc2)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C19H27N3O4S/c1-4-5-9-12-25-16-15(13-21-22-20)26-19(18(24-3)17(16)23-2)27-14-10-7-6-8-11-14/h4,6-8,10-11,15-19H,1,5,9,12-13H2,2-3H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyVYHGSHHEKNYTHN-FQBWVUSXSA-N
MW393.51 g/mol
LogP4.20
Rot. Bonds11

About (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane

(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane (PubChem CID 11654060) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane
PubChem CID11654060
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane
SMILESC=CCCCO[C@H]1[C@H](OC)[C@@H](OC)[C@H](Sc2ccccc2)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C19H27N3O4S/c1-4-5-9-12-25-16-15(13-21-22-20)26-19(18(24-3)17(16)23-2)27-14-10-7-6-8-11-14/h4,6-8,10-11,15-19H,1,5,9,12-13H2,2-3H3/t15-,16-,17+,18-,19+/m1/s1
InChIKeyVYHGSHHEKNYTHN-FQBWVUSXSA-N
XLogP4.20
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane (CID 11654060) is (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane is C=CCCCO[C@H]1[C@H](OC)[C@@H](OC)[C@H](Sc2ccccc2)O[C@@H]1CN=[N+]=[N-].
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane?
The InChIKey is VYHGSHHEKNYTHN-FQBWVUSXSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-4-5-9-12-25-16-15(13-21-22-20)26-19(18(24-3)17(16)23-2)27-14-10-7-6-8-11-14/h4,6-8,10-11,15-19H,1,5,9,12-13H2,2-3H3/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane?
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane has a molecular weight of 393.51 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-3-pent-4-enoxy-6-phenylsulfanyloxane is sourced from PubChem (CID 11654060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).