(3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid

C17H26N2O7S — CID 13222969

IUPAC(3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCCC2)[C@@H]1O.CS(=O)(=O)O
InChIInChI=1S/C16H22N2O4.CH4O3S/c1-16(2)15(19)14(17-8-4-3-5-9-17)12-10-11(18(20)21)6-7-13(12)22-16;1-5(2,3)4/h6-7,10,14-15,19H,3-5,8-9H2,1-2H3;1H3,(H,2,3,4)/t14-,15+;/m1./s1
InChIKeyVHFKTOUDMGCKNS-LIOBNPLQSA-N
MW402.47 g/mol
LogP2.16
Rot. Bonds2

About (3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid

(3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid (PubChem CID 13222969) has the molecular formula C17H26N2O7S and a molecular weight of 402.47 g/mol. Its IUPAC name is (3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid.

Molecular Properties

Compound Name(3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid
PubChem CID13222969
Molecular FormulaC17H26N2O7S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Name(3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCCC2)[C@@H]1O.CS(=O)(=O)O
InChIInChI=1S/C16H22N2O4.CH4O3S/c1-16(2)15(19)14(17-8-4-3-5-9-17)12-10-11(18(20)21)6-7-13(12)22-16;1-5(2,3)4/h6-7,10,14-15,19H,3-5,8-9H2,1-2H3;1H3,(H,2,3,4)/t14-,15+;/m1./s1
InChIKeyVHFKTOUDMGCKNS-LIOBNPLQSA-N
XLogP2.16
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid?
The IUPAC name of (3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid (CID 13222969) is (3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid.
What is the SMILES notation for (3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid?
The canonical SMILES for (3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid is CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N2CCCCC2)[C@@H]1O.CS(=O)(=O)O.
What is the InChIKey of (3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid?
The InChIKey is VHFKTOUDMGCKNS-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H22N2O4.CH4O3S/c1-16(2)15(19)14(17-8-4-3-5-9-17)12-10-11(18(20)21)6-7-13(12)22-16;1-5(2,3)4/h6-7,10,14-15,19H,3-5,8-9H2,1-2H3;1H3,(H,2,3,4)/t14-,15+;/m1./s1.
What are the key properties of (3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid?
(3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid has a molecular weight of 402.47 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,2-dimethyl-6-nitro-4-piperidin-1-yl-3,4-dihydrochromen-3-ol;methanesulfonic acid is sourced from PubChem (CID 13222969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).