(1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane

C22H25NO7S — CID 44542689

IUPAC(1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane
SMILESCO[C@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@H](C[N+](=O)[O-])[C@H]1OCc1ccccc1
InChIInChI=1S/C22H25NO7S/c1-15-8-10-17(11-9-15)31(26,27)22-12-19(22)30-21(28-2)20(18(22)13-23(24)25)29-14-16-6-4-3-5-7-16/h3-11,18-21H,12-14H2,1-2H3/t18-,19-,20-,21+,22+/m1/s1
InChIKeyJJZWTPYQOMFPEG-YXIAPDDASA-N
MW447.51 g/mol
LogP2.76
Rot. Bonds8

About (1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane

(1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane (PubChem CID 44542689) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is (1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane
PubChem CID44542689
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane
SMILESCO[C@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@H](C[N+](=O)[O-])[C@H]1OCc1ccccc1
InChIInChI=1S/C22H25NO7S/c1-15-8-10-17(11-9-15)31(26,27)22-12-19(22)30-21(28-2)20(18(22)13-23(24)25)29-14-16-6-4-3-5-7-16/h3-11,18-21H,12-14H2,1-2H3/t18-,19-,20-,21+,22+/m1/s1
InChIKeyJJZWTPYQOMFPEG-YXIAPDDASA-N
XLogP2.76
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane (CID 44542689) is (1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane is CO[C@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@H](C[N+](=O)[O-])[C@H]1OCc1ccccc1.
What is the InChIKey of (1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane?
The InChIKey is JJZWTPYQOMFPEG-YXIAPDDASA-N. The full InChI is InChI=1S/C22H25NO7S/c1-15-8-10-17(11-9-15)31(26,27)22-12-19(22)30-21(28-2)20(18(22)13-23(24)25)29-14-16-6-4-3-5-7-16/h3-11,18-21H,12-14H2,1-2H3/t18-,19-,20-,21+,22+/m1/s1.
What are the key properties of (1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane?
(1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane has a molecular weight of 447.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,6S)-3-methoxy-6-(4-methylphenyl)sulfonyl-5-(nitromethyl)-4-phenylmethoxy-2-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 44542689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).