2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine

C22H32N2O3S — CID 10993148

IUPAC2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine
SMILESC[C@@H](CC(C)(Sc1ccccn1)[N+](=O)[O-])[C@H]1C[C@H]2[C@@H](O1)[C@@]1(C)CC[C@@H]2C1(C)C
InChIInChI=1S/C22H32N2O3S/c1-14(13-22(5,24(25)26)28-18-8-6-7-11-23-18)17-12-15-16-9-10-21(4,19(15)27-17)20(16,2)3/h6-8,11,14-17,19H,9-10,12-13H2,1-5H3/t14-,15+,16-,17+,19+,21+,22?/m0/s1
InChIKeyPOAAPMBWXBNDRQ-ZNJREWRESA-N
MW404.58 g/mol
LogP5.42
Rot. Bonds6

About 2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine

2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine (PubChem CID 10993148) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine.

Molecular Properties

Compound Name2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine
PubChem CID10993148
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine
SMILESC[C@@H](CC(C)(Sc1ccccn1)[N+](=O)[O-])[C@H]1C[C@H]2[C@@H](O1)[C@@]1(C)CC[C@@H]2C1(C)C
InChIInChI=1S/C22H32N2O3S/c1-14(13-22(5,24(25)26)28-18-8-6-7-11-23-18)17-12-15-16-9-10-21(4,19(15)27-17)20(16,2)3/h6-8,11,14-17,19H,9-10,12-13H2,1-5H3/t14-,15+,16-,17+,19+,21+,22?/m0/s1
InChIKeyPOAAPMBWXBNDRQ-ZNJREWRESA-N
XLogP5.42
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine?
The IUPAC name of 2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine (CID 10993148) is 2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine.
What is the SMILES notation for 2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine?
The canonical SMILES for 2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine is C[C@@H](CC(C)(Sc1ccccn1)[N+](=O)[O-])[C@H]1C[C@H]2[C@@H](O1)[C@@]1(C)CC[C@@H]2C1(C)C.
What is the InChIKey of 2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine?
The InChIKey is POAAPMBWXBNDRQ-ZNJREWRESA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-14(13-22(5,24(25)26)28-18-8-6-7-11-23-18)17-12-15-16-9-10-21(4,19(15)27-17)20(16,2)3/h6-8,11,14-17,19H,9-10,12-13H2,1-5H3/t14-,15+,16-,17+,19+,21+,22?/m0/s1.
What are the key properties of 2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine?
2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine has a molecular weight of 404.58 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-nitro-4-[(1S,2R,4R,6R,7S)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]pentan-2-yl]sulfanylpyridine is sourced from PubChem (CID 10993148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).