3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione

C21H24N2O5S — CID 87740967

IUPAC3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione
SMILESCOC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](n2c(=S)oc3cc(C)ccc32)[C@H]1O
InChIInChI=1S/C21H24N2O5S/c1-11-5-7-14-16(9-11)27-20(29)23(14)17-13-10-12(22)6-8-15(13)28-21(2,18(17)24)19(25-3)26-4/h5-10,17-19,24H,22H2,1-4H3/t17-,18+,21+/m0/s1
InChIKeyVMNYZBVJRCKHBY-WAOWUJCRSA-N
MW416.50 g/mol
LogP3.57
Rot. Bonds4

About 3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione

3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione (PubChem CID 87740967) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione
PubChem CID87740967
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione
SMILESCOC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](n2c(=S)oc3cc(C)ccc32)[C@H]1O
InChIInChI=1S/C21H24N2O5S/c1-11-5-7-14-16(9-11)27-20(29)23(14)17-13-10-12(22)6-8-15(13)28-21(2,18(17)24)19(25-3)26-4/h5-10,17-19,24H,22H2,1-4H3/t17-,18+,21+/m0/s1
InChIKeyVMNYZBVJRCKHBY-WAOWUJCRSA-N
XLogP3.57
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione (CID 87740967) is 3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione is COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](n2c(=S)oc3cc(C)ccc32)[C@H]1O.
What is the InChIKey of 3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione?
The InChIKey is VMNYZBVJRCKHBY-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-11-5-7-14-16(9-11)27-20(29)23(14)17-13-10-12(22)6-8-15(13)28-21(2,18(17)24)19(25-3)26-4/h5-10,17-19,24H,22H2,1-4H3/t17-,18+,21+/m0/s1.
What are the key properties of 3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione?
3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione has a molecular weight of 416.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydrochromen-4-yl]-6-methyl-1,3-benzoxazole-2-thione is sourced from PubChem (CID 87740967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).