2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid

C28H29NO7S — CID 175253369

IUPAC2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid
SMILESC=C=C(C)CC(CC[C@@H]1O[C@@H](/C=C/S(=O)(=O)c2ccccc2)CC1=C)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C28H29NO7S/c1-4-19(2)16-21(26-18-22(29(32)33)11-12-25(26)28(30)31)10-13-27-20(3)17-23(36-27)14-15-37(34,35)24-8-6-5-7-9-24/h5-9,11-12,14-15,18,21,23,27H,1,3,10,13,16-17H2,2H3,(H,30,31)/b15-14+/t21?,23-,27-/m0/s1
InChIKeyWGUZUKNCIVJTBB-LUEZGQJQSA-N
MW523.61 g/mol
LogP5.98
Rot. Bonds11

About 2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid

2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid (PubChem CID 175253369) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid
PubChem CID175253369
Molecular FormulaC28H29NO7S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid
SMILESC=C=C(C)CC(CC[C@@H]1O[C@@H](/C=C/S(=O)(=O)c2ccccc2)CC1=C)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C28H29NO7S/c1-4-19(2)16-21(26-18-22(29(32)33)11-12-25(26)28(30)31)10-13-27-20(3)17-23(36-27)14-15-37(34,35)24-8-6-5-7-9-24/h5-9,11-12,14-15,18,21,23,27H,1,3,10,13,16-17H2,2H3,(H,30,31)/b15-14+/t21?,23-,27-/m0/s1
InChIKeyWGUZUKNCIVJTBB-LUEZGQJQSA-N
XLogP5.98
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid?
The IUPAC name of 2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid (CID 175253369) is 2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid is C=C=C(C)CC(CC[C@@H]1O[C@@H](/C=C/S(=O)(=O)c2ccccc2)CC1=C)c1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid?
The InChIKey is WGUZUKNCIVJTBB-LUEZGQJQSA-N. The full InChI is InChI=1S/C28H29NO7S/c1-4-19(2)16-21(26-18-22(29(32)33)11-12-25(26)28(30)31)10-13-27-20(3)17-23(36-27)14-15-37(34,35)24-8-6-5-7-9-24/h5-9,11-12,14-15,18,21,23,27H,1,3,10,13,16-17H2,2H3,(H,30,31)/b15-14+/t21?,23-,27-/m0/s1.
What are the key properties of 2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid?
2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid has a molecular weight of 523.61 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]-4-nitrobenzoic acid is sourced from PubChem (CID 175253369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).