(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid

C16H26N2O7S — CID 13222945

IUPAC(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
SMILESCC(C)(C)N[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O.CS(=O)(=O)O
InChIInChI=1S/C15H22N2O4.CH4O3S/c1-14(2,3)16-12-10-8-9(17(19)20)6-7-11(10)21-15(4,5)13(12)18;1-5(2,3)4/h6-8,12-13,16,18H,1-5H3;1H3,(H,2,3,4)/t12-,13+;/m1./s1
InChIKeyVOYPSKOJSPLKOZ-KZCZEQIWSA-N
MW390.46 g/mol
LogP2.06
Rot. Bonds2

About (3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid

(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid (PubChem CID 13222945) has the molecular formula C16H26N2O7S and a molecular weight of 390.46 g/mol. Its IUPAC name is (3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid.

Molecular Properties

Compound Name(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
PubChem CID13222945
Molecular FormulaC16H26N2O7S
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Name(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
SMILESCC(C)(C)N[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O.CS(=O)(=O)O
InChIInChI=1S/C15H22N2O4.CH4O3S/c1-14(2,3)16-12-10-8-9(17(19)20)6-7-11(10)21-15(4,5)13(12)18;1-5(2,3)4/h6-8,12-13,16,18H,1-5H3;1H3,(H,2,3,4)/t12-,13+;/m1./s1
InChIKeyVOYPSKOJSPLKOZ-KZCZEQIWSA-N
XLogP2.06
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]prop-1-en-1-one
CID 154149260
N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
CID 18645510
3-[3-[[(3S,4R)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-methoxyprop-2-enoxy]prop-1-en-1-one
CID 154134655
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 54279366
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 67556249

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid?
The IUPAC name of (3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid (CID 13222945) is (3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid.
What is the SMILES notation for (3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid?
The canonical SMILES for (3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid is CC(C)(C)N[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O.CS(=O)(=O)O.
What is the InChIKey of (3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid?
The InChIKey is VOYPSKOJSPLKOZ-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H22N2O4.CH4O3S/c1-14(2,3)16-12-10-8-9(17(19)20)6-7-11(10)21-15(4,5)13(12)18;1-5(2,3)4/h6-8,12-13,16,18H,1-5H3;1H3,(H,2,3,4)/t12-,13+;/m1./s1.
What are the key properties of (3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid?
(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid has a molecular weight of 390.46 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid is sourced from PubChem (CID 13222945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).