3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione

C21H22N2O7S — CID 87740700

IUPAC3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](n2c(=S)oc3ccc(C)cc32)[C@H]1O
InChIInChI=1S/C21H22N2O7S/c1-11-5-7-16-14(9-11)22(20(31)29-16)17-13-10-12(23(25)26)6-8-15(13)30-21(2,18(17)24)19(27-3)28-4/h5-10,17-19,24H,1-4H3/t17-,18+,21+/m0/s1
InChIKeyJDDPPSURRIYMQU-WAOWUJCRSA-N
MW446.48 g/mol
LogP3.90
Rot. Bonds5

About 3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione

3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione (PubChem CID 87740700) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione
PubChem CID87740700
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](n2c(=S)oc3ccc(C)cc32)[C@H]1O
InChIInChI=1S/C21H22N2O7S/c1-11-5-7-16-14(9-11)22(20(31)29-16)17-13-10-12(23(25)26)6-8-15(13)30-21(2,18(17)24)19(27-3)28-4/h5-10,17-19,24H,1-4H3/t17-,18+,21+/m0/s1
InChIKeyJDDPPSURRIYMQU-WAOWUJCRSA-N
XLogP3.90
TPSA109.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,3R,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-6-fluoro-1,3-benzoxazole-2-thione
CID 11374344
3-[(2R,3R,4R)-2-(diethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
CID 11178655
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
5-chloro-3-[(2S,3R,4R)-3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-1,3-benzoxazole-2-thione
CID 11224372
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
[1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]indol-2-yl] hydrogen carbonate
CID 68567876
methyl (2S)-1-[(2S,3S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindole-2-carboxylate
CID 10139296
[(2S)-1-[(2S,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindol-2-yl] methyl carbonate
CID 68568283
[(2R)-1-[(2S,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-2,3-dihydroindol-2-yl] methyl carbonate
CID 68566867
[(2S)-1-[(2S,3S,4R)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3,4-dihydro-2H-quinolin-2-yl] methyl carbonate
CID 68566872
(2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 69220917
(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 69224820

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione (CID 87740700) is 3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione is COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](n2c(=S)oc3ccc(C)cc32)[C@H]1O.
What is the InChIKey of 3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione?
The InChIKey is JDDPPSURRIYMQU-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-11-5-7-16-14(9-11)22(20(31)29-16)17-13-10-12(23(25)26)6-8-15(13)30-21(2,18(17)24)19(27-3)28-4/h5-10,17-19,24H,1-4H3/t17-,18+,21+/m0/s1.
What are the key properties of 3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione?
3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione has a molecular weight of 446.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-5-methyl-1,3-benzoxazole-2-thione is sourced from PubChem (CID 87740700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).