1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone

C23H23NO5 — CID 102144331

IUPAC1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone
SMILESCO[C@@]1(C)O[C@H](C#Cc2ccccc2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@H]1C(C)=O
InChIInChI=1S/C23H23NO5/c1-16(25)21-20(18-12-8-5-9-13-18)22(24(26)27)19(29-23(21,2)28-3)15-14-17-10-6-4-7-11-17/h4-13,19-22H,1-3H3/t19-,20-,21-,22+,23+/m1/s1
InChIKeyPKYDMLHAUJPDRZ-CCSDVLNMSA-N
MW393.44 g/mol
LogP3.43
Rot. Bonds4

About 1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone

1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone (PubChem CID 102144331) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone
PubChem CID102144331
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone
SMILESCO[C@@]1(C)O[C@H](C#Cc2ccccc2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@H]1C(C)=O
InChIInChI=1S/C23H23NO5/c1-16(25)21-20(18-12-8-5-9-13-18)22(24(26)27)19(29-23(21,2)28-3)15-14-17-10-6-4-7-11-17/h4-13,19-22H,1-3H3/t19-,20-,21-,22+,23+/m1/s1
InChIKeyPKYDMLHAUJPDRZ-CCSDVLNMSA-N
XLogP3.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,4S,5S)-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
CID 102336749
methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
CID 102336742
methyl (2S,3R,4S,5S)-2-methoxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
CID 102336755
methyl (2S,3R,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxane-3-carboxylate
CID 102144332
ethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxane-3-carboxylate
CID 102336743
1-[(2S,3S,4S,5S)-2-hydroxy-2-methyl-5-nitro-4-phenyloxan-3-yl]ethanone
CID 102336745
methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate
CID 102336746

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone (CID 102144331) is 1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone is CO[C@@]1(C)O[C@H](C#Cc2ccccc2)[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[C@H]1C(C)=O.
What is the InChIKey of 1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone?
The InChIKey is PKYDMLHAUJPDRZ-CCSDVLNMSA-N. The full InChI is InChI=1S/C23H23NO5/c1-16(25)21-20(18-12-8-5-9-13-18)22(24(26)27)19(29-23(21,2)28-3)15-14-17-10-6-4-7-11-17/h4-13,19-22H,1-3H3/t19-,20-,21-,22+,23+/m1/s1.
What are the key properties of 1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone?
1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone has a molecular weight of 393.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5R,6R)-2-methoxy-2-methyl-5-nitro-4-phenyl-6-(2-phenylethynyl)oxan-3-yl]ethanone is sourced from PubChem (CID 102144331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).